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5-cyclopropanecarbonyl-1'-[(2S)-1-(propan-2-yl)pyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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ChemBase ID:
470610
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Molecular Formular:
C22H33N5O2
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Molecular Mass:
399.52972
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Monoisotopic Mass:
399.26342532
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SMILES and InChIs
SMILES:
C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)[C@H]1N(C(C)C)CCC1)CC2
Canonical SMILES:
O=C([C@@H]1CCCN1C(C)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
InChI:
InChI=1S/C22H33N5O2/c1-15(2)26-10-3-4-18(26)21(29)25-12-8-22(9-13-25)19-17(23-14-24-19)7-11-27(22)20(28)16-5-6-16/h14-16,18H,3-13H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKey:
IVYPWHAOQDQOLO-SFHVURJKSA-N
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Cite this record
CBID:470610 http://www.chembase.cn/molecule-470610.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-cyclopropanecarbonyl-1'-[(2S)-1-(propan-2-yl)pyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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IUPAC Traditional name
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5-cyclopropanecarbonyl-1'-[(2S)-1-isopropylpyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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Synonyms
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5-(cyclopropylcarbonyl)-1'-(1-isopropyl-L-prolyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.350055
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-3.055715
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LogD (pH = 7.4)
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-0.89096665
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Log P
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0.38000602
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Molar Refractivity
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111.646 cm3
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Polarizability
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43.16787 Å3
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Polar Surface Area
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72.54 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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0.8
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LOG S
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-2.8
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Polar Surface Area
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72.54 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent