(3S,4R)-N-(2-chlorophenyl)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 645964
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: N1(C(=O)Nc2c(Cl)cccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C20H24ClN3O/c1-14-8-10-15(11-9-14)16-12-24(13-19(16)23(2)3)20(25)22-18-7-5-4-6-17(18)21/h4-11,16,19H,12-13H2,1-3H3,(H,22,25)/t16-,19+/m0/s1
• InChIKey: MQBMNFIZTDFWES-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(2-chlorophenyl)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-(2-chlorophenyl)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-N-(2-chlorophenyl)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.060145
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.113421
• LogD (pH = 7.4): 2.8570635
• Log P: 4.022203
• 摩尔折射率: 104.3342 cm^3
• 极化性: 39.58181 Å^3
• 极化表面积: 35.58 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: 3.27
• LOG S: -4.6
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3