(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 648724
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)Nc2ccc(C(=O)NCCC)cc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)NC(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-9-19-17(24)13-5-7-14(8-6-13)20-18(25)22-11-15(21(2)3)10-16(22)12-23/h5-8,15-16,23H,4,9-12H2,1-3H3,(H,19,24)(H,20,25)/t15-,16+/m1/s1
• InChIKey: FATBXAYZDIOHSN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
• 别名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-{4-[(propylamino)carbonyl]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7918625
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2586339
• LogD (pH = 7.4): -0.50701505
• Log P: 0.6149209
• 摩尔折射率: 99.187 cm^3
• 极化性: 37.182163 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.18
• LOG S: -2.9
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 6