(3S)-3-(dimethylamino)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 593023
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1C[C@H](CC1)N(C)C)Nc1ccc(C(=O)N(c2ccccc2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)N1CC[C@@H](C1)N(C)C)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-4-26(19-8-6-5-7-9-19)21(27)17-10-12-18(13-11-17)23-22(28)25-15-14-20(16-25)24(2)3/h5-13,20H,4,14-16H2,1-3H3,(H,23,28)/t20-/m0/s1
• InChIKey: CBFWYMCFVMBTQL-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-(dimethylamino)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
• IUPAC传统名: (3S)-3-(dimethylamino)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
• 别名: (3S)-3-(dimethylamino)-N-(4-{[ethyl(phenyl)amino]carbonyl}phenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.733902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49088857
• LogD (pH = 7.4): 1.179981
• Log P: 2.604368
• 摩尔折射率: 113.3748 cm^3
• 极化性: 42.638218 Å^3
• 极化表面积: 55.89 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: 1.66
• LOG S: -3.39
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5