methyl (2S,4S,5R)-4-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 832124
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)OC)C)c1c(F)cccc1)C(=O)NC1CCCC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H25FN2O3/c1-22-16(19(24)25-2)11-14(18(23)21-12-7-3-4-8-12)17(22)13-9-5-6-10-15(13)20/h5-6,9-10,12,14,16-17H,3-4,7-8,11H2,1-2H3,(H,21,23)/t14-,16-,17-/m0/s1
• InChIKey: CDUBWQWQHDWXCT-XIRDDKMYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-4-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-4-(cyclopentylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-4-[(cyclopentylamino)carbonyl]-5-(2-fluorophenyl)-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.891733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7394854
• LogD (pH = 7.4): 2.4829004
• Log P: 2.50883
• 摩尔折射率: 91.8453 cm^3
• 极化性: 35.995625 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.17
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4