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5-{[(3R,4S)-3-cyclobutaneamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-methylfuran-2-carboxamide
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ChemBase ID:
864174
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Molecular Formular:
C19H29N3O3
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Molecular Mass:
347.45186
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Monoisotopic Mass:
347.2208918
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SMILES and InChIs
SMILES:
c1(oc(cc1)CN1C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C(C)C)C(=O)NC
Canonical SMILES:
CNC(=O)c1ccc(o1)CN1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C(C)C
InChI:
InChI=1S/C19H29N3O3/c1-12(2)15-10-22(9-14-7-8-17(25-14)19(24)20-3)11-16(15)21-18(23)13-5-4-6-13/h7-8,12-13,15-16H,4-6,9-11H2,1-3H3,(H,20,24)(H,21,23)/t15-,16+/m1/s1
InChIKey:
PNCVFVPYLJQZSC-CVEARBPZSA-N
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Cite this record
CBID:864174 http://www.chembase.cn/molecule-864174.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{[(3R,4S)-3-cyclobutaneamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-methylfuran-2-carboxamide
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IUPAC Traditional name
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5-{[(3R,4S)-3-cyclobutaneamido-4-isopropylpyrrolidin-1-yl]methyl}-N-methylfuran-2-carboxamide
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Synonyms
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5-({(3R*,4S*)-3-[(cyclobutylcarbonyl)amino]-4-isopropyl-1-pyrrolidinyl}methyl)-N-methyl-2-furamide
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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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13.783854
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-0.7422414
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LogD (pH = 7.4)
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0.9425947
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Log P
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1.3745476
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Molar Refractivity
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96.3706 cm3
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Polarizability
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37.10677 Å3
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Polar Surface Area
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74.58 Å2
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Rotatable Bonds
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6
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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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2
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Log P
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0.84
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LOG S
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-2.45
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Polar Surface Area
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74.58 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent