(2S,4R)-4-amino-1-(3-cyano-5-fluorobenzoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 518900
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(F)cc(c1)C#N)N
• InChI: InChI=1S/C15H17FN4O2/c1-2-19-14(21)13-6-12(18)8-20(13)15(22)10-3-9(7-17)4-11(16)5-10/h3-5,12-13H,2,6,8,18H2,1H3,(H,19,21)/t12-,13+/m1/s1
• InChIKey: IWRLIWINWVBNAB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(3-cyano-5-fluorobenzoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(3-cyano-5-fluorobenzoyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(3-cyano-5-fluorobenzoyl)-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.443705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0549045
• LogD (pH = 7.4): -1.8528385
• Log P: -0.11526457
• 摩尔折射率: 78.6816 cm^3
• 极化性: 29.629221 Å^3
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.65
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 3