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

• ChemBase编号: 538543
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.587133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9687311
• LogD (pH = 7.4): 0.9684851
• Log P: 0.9687351
• 摩尔折射率: 102.5721 cm^3
• 极化性: 38.838825 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.23
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4