(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{methyl[2-(1H-pyrazol-4-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 423112
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(F)cccc1)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C19H23FN4O3/c1-23(8-7-12-10-21-22-11-12)18(25)14-9-16(19(26)27)24(2)17(14)13-5-3-4-6-15(13)20/h3-6,10-11,14,16-17H,7-9H2,1-2H3,(H,21,22)(H,26,27)/t14-,16-,17-/m0/s1
• InChIKey: NSOCNRSBWHTCOM-XIRDDKMYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.116325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1798286
• LogD (pH = 7.4): -1.1877415
• Log P: -1.1798699
• 摩尔折射率: 98.6147 cm^3
• 极化性: 37.386124 Å^3
• 极化表面积: 89.53 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: 0.87
• LOG S: -4.74
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6