methyl (2S,4S)-4-(4-fluorobenzamido)-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 400162
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(cc2)F)C1)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)F)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H20F2N2O3/c1-27-20(26)18-10-17(23-19(25)14-5-7-15(21)8-6-14)12-24(18)11-13-3-2-4-16(22)9-13/h2-9,17-18H,10-12H2,1H3,(H,23,25)/t17-,18-/m0/s1
• InChIKey: IEVJFHVFBYLNGT-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(4-fluorobenzamido)-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(4-fluorobenzamido)-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-[(4-fluorobenzoyl)amino]-1-(3-fluorobenzyl)-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): 2.681461
• LogD (pH = 7.4): 2.8573453
• Log P: 2.860119
• 摩尔折射率: 96.2632 cm^3
• 极化性: 36.601032 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: 3.46
• LOG S: -4.53
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5