(2S,4R)-4-amino-N-ethyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 448997
• 分子式: C11H18F3N3O2
• 平均质量: 281.2747296
• 单一同位素质量: 281.13511149
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CCC(F)(F)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCC(F)(F)F)N
• InChI: InChI=1S/C11H18F3N3O2/c1-2-16-10(19)8-5-7(15)6-17(8)9(18)3-4-11(12,13)14/h7-8H,2-6,15H2,1H3,(H,16,19)/t7-,8+/m1/s1
• InChIKey: ZGKSRRZDCQDTSH-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.842314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.572683
• LogD (pH = 7.4): -2.370892
• Log P: -0.63297105
• 摩尔折射率: 62.0843 cm^3
• 极化性: 23.699337 Å^3
• 极化表面积: 75.43 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: -0.38
• LOG S: -2.24
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4