(2S)-1-{3-[(4-fluorophenyl)formamido]propanoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 851039
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FN3O3/c16-11-5-3-10(4-6-11)15(22)18-8-7-13(20)19-9-1-2-12(19)14(17)21/h3-6,12H,1-2,7-9H2,(H2,17,21)(H,18,22)/t12-/m0/s1
• InChIKey: YAMBPZOWASLRED-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{3-[(4-fluorophenyl)formamido]propanoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{3-[(4-fluorophenyl)formamido]propanoyl}pyrrolidine-2-carboxamide
• 别名: (2S)-1-{3-[(4-fluorobenzoyl)amino]propanoyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.688377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16553612
• LogD (pH = 7.4): -0.1655359
• Log P: -0.16553588
• 摩尔折射率: 77.8422 cm^3
• 极化性: 29.362844 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.03
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5