(2S)-2-(hydroxymethyl)-N-{4-[(2-phenylethyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 338639
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-15-19-7-4-14-24(19)21(27)23-18-10-8-17(9-11-18)20(26)22-13-12-16-5-2-1-3-6-16/h1-3,5-6,8-11,19,25H,4,7,12-15H2,(H,22,26)(H,23,27)/t19-/m0/s1
• InChIKey: ZMAYLJBLSSVNTB-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(hydroxymethyl)-N-{4-[(2-phenylethyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(hydroxymethyl)-N-{4-[(2-phenylethyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
• 别名: (2S)-2-(hydroxymethyl)-N-(4-{[(2-phenylethyl)amino]carbonyl}phenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.800196
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1876757
• LogD (pH = 7.4): 2.1876743
• Log P: 2.187676
• 摩尔折射率: 106.2373 cm^3
• 极化性: 39.710224 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 1.4
• LOG S: -3.08
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6