(2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-hydroxyethyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase编号: 583408
• 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@]1(C(=O)O)C)C(=O)NCCO)c1c(Cl)cccc1)C
• Canonical SMILES: OCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1Cl)C)(C)C(=O)O
• InChI: InChI=1S/C16H21ClN2O4/c1-16(15(22)23)9-11(14(21)18-7-8-20)13(19(16)2)10-5-3-4-6-12(10)17/h3-6,11,13,20H,7-9H2,1-2H3,(H,18,21)(H,22,23)/t11-,13-,16-/m0/s1
• InChIKey: KEDBWJYYKDJSMR-RBOXIYTFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4632715
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5171303
• LogD (pH = 7.4): -1.5226978
• Log P: -1.5171527
• 摩尔折射率: 86.257 cm^3
• 极化性: 33.821342 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 3
• Log P: 0.78
• LOG S: -4.42
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5