N-[(3S,4R)-1-(3-chlorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 537977
• 分子式: C20H21ClN2O2
• 平均质量: 356.84594
• 单一同位素质量: 356.1291556
• SMILES: N1(C(=O)c2cc(Cl)ccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O2/c1-13-6-8-15(9-7-13)18-11-23(12-19(18)22-14(2)24)20(25)16-4-3-5-17(21)10-16/h3-10,18-19H,11-12H2,1-2H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: TZQMWGQNPOXFSF-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846199
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9718964
• LogD (pH = 7.4): 2.9718964
• Log P: 2.9718964
• 摩尔折射率: 99.2474 cm^3
• 极化性: 37.91421 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3