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(1R,5R)-3-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
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ChemBase ID:
360077
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Molecular Formular:
C21H29N5O
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Molecular Mass:
367.48786
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Monoisotopic Mass:
367.23721057
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SMILES and InChIs
SMILES:
c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)cc(n[nH]1)c1n(ccc1)C
Canonical SMILES:
CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1[nH]nc(c1)c1cccn1C)C
InChI:
InChI=1S/C21H29N5O/c1-15(2)8-10-25-12-16-6-7-17(25)14-26(13-16)21(27)19-11-18(22-23-19)20-5-4-9-24(20)3/h4-5,8-9,11,16-17H,6-7,10,12-14H2,1-3H3,(H,22,23)/t16-,17-/m1/s1
InChIKey:
UMPLPFVAVJVOLP-IAGOWNOFSA-N
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Cite this record
CBID:360077 http://www.chembase.cn/molecule-360077.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,5R)-3-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
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IUPAC Traditional name
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(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
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Synonyms
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(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane
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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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9.377525
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.12005951
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LogD (pH = 7.4)
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1.6493611
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Log P
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2.3080528
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Molar Refractivity
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109.7816 cm3
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Polarizability
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42.325077 Å3
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Polar Surface Area
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57.16 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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1.92
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LOG S
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-3.52
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Polar Surface Area
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57.16 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent