(2S,4S,5R)-5-(3-chlorophenyl)-4-{[2-(dimethylamino)ethyl]carbamoyl}-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 550887
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCCN(C)C)c1cc(Cl)ccc1)C
• Canonical SMILES: CN(CCNC(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1)Cl)C)C(=O)O)C
• InChI: InChI=1S/C17H24ClN3O3/c1-20(2)8-7-19-16(22)13-10-14(17(23)24)21(3)15(13)11-5-4-6-12(18)9-11/h4-6,9,13-15H,7-8,10H2,1-3H3,(H,19,22)(H,23,24)/t13-,14-,15-/m0/s1
• InChIKey: WQJFPPIVHIECJM-KKUMJFAQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3788786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.031106
• LogD (pH = 7.4): -2.2654862
• Log P: -1.4955958
• 摩尔折射率: 93.2705 cm^3
• 极化性: 36.521652 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.97
• LOG S: -4.68
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6