(2S,4R)-N-[(2,5-dimethoxyphenyl)methyl]-4-(3-fluorobenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 664917
• 分子式: C21H24FN3O4
• 平均质量: 401.4313632
• 单一同位素质量: 401.17508448
• SMILES: C(=O)(N[C@@H]1C[C@H](NC1)C(=O)NCc1c(ccc(c1)OC)OC)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)CNC(=O)[C@H]1NC[C@@H](C1)NC(=O)c1cccc(c1)F)OC
• InChI: InChI=1S/C21H24FN3O4/c1-28-17-6-7-19(29-2)14(9-17)11-24-21(27)18-10-16(12-23-18)25-20(26)13-4-3-5-15(22)8-13/h3-9,16,18,23H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,18+/m1/s1
• InChIKey: RCAQWOPYQDVGFE-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[(2,5-dimethoxyphenyl)methyl]-4-(3-fluorobenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[(2,5-dimethoxyphenyl)methyl]-4-(3-fluorobenzamido)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-(2,5-dimethoxybenzyl)-4-[(3-fluorobenzoyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.991369
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7391084
• LogD (pH = 7.4): -0.25400603
• Log P: 1.2898662
• 摩尔折射率: 105.6283 cm^3
• 极化性: 40.552723 Å^3
• 极化表面积: 88.69 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: 5
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.84
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7