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

• ChemBase编号: 696828
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCCN(C)C)c1c(Cl)cccc1)C
• Canonical SMILES: CN(CCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1Cl)C)(C)C(=O)O)C
• InChI: InChI=1S/C18H26ClN3O3/c1-18(17(24)25)11-13(16(23)20-9-10-21(2)3)15(22(18)4)12-7-5-6-8-14(12)19/h5-8,13,15H,9-11H2,1-4H3,(H,20,23)(H,24,25)/t13-,15-,18-/m0/s1
• InChIKey: QBVSAXHLNYPHCP-YEWWUXTCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4175799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6353352
• LogD (pH = 7.4): -1.8748546
• Log P: -1.0266031
• 摩尔折射率: 97.9838 cm^3
• 极化性: 38.360878 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: 1.51
• LOG S: -5.24
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6