methyl (2S,4S)-4-(4-fluorobenzamido)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 452705
• 分子式: C21H20F4N2O3
• 平均质量: 424.3887128
• 单一同位素质量: 424.14100539
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(cc2)F)C1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)C(F)(F)F)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H20F4N2O3/c1-30-20(29)18-10-17(26-19(28)14-4-8-16(22)9-5-14)12-27(18)11-13-2-6-15(7-3-13)21(23,24)25/h2-9,17-18H,10-12H2,1H3,(H,26,28)/t17-,18-/m0/s1
• InChIKey: NEMIZRWFKLOGGU-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(4-fluorobenzamido)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(4-fluorobenzamido)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-[(4-fluorobenzoyl)amino]-1-[4-(trifluoromethyl)benzyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.844521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2354972
• LogD (pH = 7.4): 3.5882685
• Log P: 3.5952659
• 摩尔折射率: 102.0205 cm^3
• 极化性: 38.063366 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.64
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5