(2S,4S,5R)-5-(2-fluorophenyl)-4-({[1-(hydroxymethyl)cyclopentyl]methyl}carbamoyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 532667
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCC1(CO)CCCC1)c1c(F)cccc1)C
• Canonical SMILES: OCC1(CCCC1)CNC(=O)[C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O
• InChI: InChI=1S/C20H27FN2O4/c1-23-16(19(26)27)10-14(17(23)13-6-2-3-7-15(13)21)18(25)22-11-20(12-24)8-4-5-9-20/h2-3,6-7,14,16-17,24H,4-5,8-12H2,1H3,(H,22,25)(H,26,27)/t14-,16-,17-/m0/s1
• InChIKey: ZDOBNJVTNJXHRF-XIRDDKMYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2-fluorophenyl)-4-({[1-(hydroxymethyl)cyclopentyl]methyl}carbamoyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2-fluorophenyl)-4-({[1-(hydroxymethyl)cyclopentyl]methyl}carbamoyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2-fluorophenyl)-4-[({[1-(hydroxymethyl)cyclopentyl]methyl}amino)carbonyl]-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.436222
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.95322657
• LogD (pH = 7.4): -0.9623441
• Log P: -0.9532131
• 摩尔折射率: 97.9798 cm^3
• 极化性: 38.239216 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 1.13
• LOG S: -4.99
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6