(2S,4R)-4-(3,4-difluorobenzamido)-N-[2-(phenylamino)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 610403
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: C(=O)(c1cc(c(cc1)F)F)N[C@@H]1C[C@H](NC1)C(=O)NCCNc1ccccc1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1ccc(c(c1)F)F)NCCNc1ccccc1
• InChI: InChI=1S/C20H22F2N4O2/c21-16-7-6-13(10-17(16)22)19(27)26-15-11-18(25-12-15)20(28)24-9-8-23-14-4-2-1-3-5-14/h1-7,10,15,18,23,25H,8-9,11-12H2,(H,24,28)(H,26,27)/t15-,18+/m1/s1
• InChIKey: OOVCDYXEGDWILP-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3,4-difluorobenzamido)-N-[2-(phenylamino)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3,4-difluorobenzamido)-N-[2-(phenylamino)ethyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-(2-anilinoethyl)-4-[(3,4-difluorobenzoyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.952243
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.76821
• LogD (pH = 7.4): -0.24687804
• Log P: 1.2979366
• 摩尔折射率: 102.5885 cm^3
• 极化性: 38.18645 Å^3
• 极化表面积: 82.26 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: 3
• 质子供体: 4
• Log P: 2.18
• LOG S: -3.89
• 极化表面积: 82.26 Å^2
• 可自由旋转的化学键: 7