(2S,4S,5R)-5-(3-chlorophenyl)-4-[(3-hydroxypropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 746411
• 分子式: C16H21ClN2O4
• 平均质量: 340.80194
• 单一同位素质量: 340.11898484
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCCCO)c1cc(Cl)ccc1)C
• Canonical SMILES: OCCCNC(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1)Cl)C)C(=O)O
• InChI: InChI=1S/C16H21ClN2O4/c1-19-13(16(22)23)9-12(15(21)18-6-3-7-20)14(19)10-4-2-5-11(17)8-10/h2,4-5,8,12-14,20H,3,6-7,9H2,1H3,(H,18,21)(H,22,23)/t12-,13-,14-/m0/s1
• InChIKey: PUDYWJGXXBPBRK-IHRRRGAJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(3-chlorophenyl)-4-[(3-hydroxypropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(3-chlorophenyl)-4-[(3-hydroxypropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(3-chlorophenyl)-4-{[(3-hydroxypropyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4432755
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8889413
• LogD (pH = 7.4): -1.8981726
• Log P: -1.8889278
• 摩尔折射率: 86.4091 cm^3
• 极化性: 33.817123 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 3
• Log P: 0.54
• LOG S: -4.22
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6