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

• ChemBase编号: 556514
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)Nc2ccc(C(=O)C)cc2)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)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H27N3O2/c1-15-5-7-18(8-6-15)20-13-25(14-21(20)24(3)4)22(27)23-19-11-9-17(10-12-19)16(2)26/h5-12,20-21H,13-14H2,1-4H3,(H,23,27)/t20-,21+/m0/s1
• InChIKey: WMZOMZNHZLPHHO-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.855179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06702221
• LogD (pH = 7.4): 1.810672
• Log P: 2.9758055
• 摩尔折射率: 109.9322 cm^3
• 极化性: 41.444397 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.65
• LOG S: -4.13
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4