(2S,4S,5R)-4-{[2-(1H-imidazol-1-yl)ethyl]carbamoyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 368295
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCCn1cncc1)c1c(C)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)NCCn1cncc1
• InChI: InChI=1S/C20H26N4O3/c1-14-6-4-5-7-15(14)17-16(12-20(2,19(26)27)23(17)3)18(25)22-9-11-24-10-8-21-13-24/h4-8,10,13,16-17H,9,11-12H2,1-3H3,(H,22,25)(H,26,27)/t16-,17-,20-/m0/s1
• InChIKey: ZKWMYHHLNCYHOW-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-{[2-(1H-imidazol-1-yl)ethyl]carbamoyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-{[2-(imidazol-1-yl)ethyl]carbamoyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-({[2-(1H-imidazol-1-yl)ethyl]amino}carbonyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5769652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5424786
• LogD (pH = 7.4): -1.0722523
• Log P: -1.0196456
• 摩尔折射率: 102.1416 cm^3
• 极化性: 39.442863 Å^3
• 极化表面积: 87.46 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: 1.1
• LOG S: -4.91
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6