(2S,4R)-4-(dimethylamino)-N-(3-acetamidophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 642111
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)Nc2cc(NC(=O)C)ccc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1cccc(c1)NC(=O)C)N(C)C
• InChI: InChI=1S/C16H24N4O3/c1-11(22)17-12-5-4-6-13(7-12)18-16(23)20-9-14(19(2)3)8-15(20)10-21/h4-7,14-15,21H,8-10H2,1-3H3,(H,17,22)(H,18,23)/t14-,15+/m1/s1
• InChIKey: UBRBPCXXPHNINL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-N-(3-acetamidophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-N-(3-acetamidophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S,4R)-N-[3-(acetylamino)phenyl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.048147
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.97457
• LogD (pH = 7.4): -1.2229508
• Log P: -0.101015404
• 摩尔折射率: 90.8023 cm^3
• 极化性: 33.711655 Å^3
• 极化表面积: 84.91 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: 4
• 质子供体: 3
• Log P: -0.9
• LOG S: -2.08
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 4