methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-phenylcyclopropyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 552929
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)OC)C)c1c(F)cccc1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C23H25FN2O3/c1-26-19(22(28)29-2)14-17(20(26)16-10-6-7-11-18(16)24)21(27)25-23(12-13-23)15-8-4-3-5-9-15/h3-11,17,19-20H,12-14H2,1-2H3,(H,25,27)/t17-,19-,20-/m0/s1
• InChIKey: CFOMQJOTYWRAEC-IHPCNDPISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-phenylcyclopropyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1-phenylcyclopropyl)carbamoyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-{[(1-phenylcyclopropyl)amino]carbonyl}-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.1831665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5268996
• LogD (pH = 7.4): 3.243925
• Log P: 3.2679346
• 摩尔折射率: 107.1455 cm^3
• 极化性: 41.87733 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5