N-[(3S,4R)-4-(4-methylphenyl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 538543
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H23N3O3/c1-13-2-4-14(5-3-13)17-11-24(12-18(17)23-20(26)15-6-7-15)21(27)16-8-9-19(25)22-10-16/h2-5,8-10,15,17-18H,6-7,11-12H2,1H3,(H,22,25)(H,23,26)/t17-,18+/m0/s1
• InChIKey: DUVVUNUUECAAJI-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9687311
• LogD (pH = 7.4): 0.9684851
• Log P: 0.9687351
• Molar Refractivity: 102.5721 cm^3
• Polarizability: 38.838825 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.43
• LOG S: -2.23
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 4