N-[(3S,4R)-1-(2-acetylbenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 572031
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C24H26N2O3/c1-15-7-9-17(10-8-15)21-13-26(14-22(21)25-23(28)18-11-12-18)24(29)20-6-4-3-5-19(20)16(2)27/h3-10,18,21-22H,11-14H2,1-2H3,(H,25,28)/t21-,22+/m0/s1
• InChIKey: POCLAYDETXUPLH-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-acetylbenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(2-acetylbenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-(2-acetylbenzoyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.072104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7052953
• LogD (pH = 7.4): 2.7052956
• Log P: 2.7052956
• 摩尔折射率: 112.2446 cm^3
• 极化性: 42.736404 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.11
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5