(2S,4S)-4-amino-N-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 558603
• 分子式: C11H16F3N3O2
• 平均质量: 279.2588496
• 单一同位素质量: 279.11946143
• SMILES: C1(C(=O)N2[C@H](C(=O)NC)C[C@@H](C2)N)(C(F)(F)F)CC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1(CC1)C(F)(F)F)N
• InChI: InChI=1S/C11H16F3N3O2/c1-16-8(18)7-4-6(15)5-17(7)9(19)10(2-3-10)11(12,13)14/h6-7H,2-5,15H2,1H3,(H,16,18)/t6-,7-/m0/s1
• InChIKey: QVCFRJIMYWZFEX-BQBZGAKWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.834803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.5645173
• LogD (pH = 7.4): -2.3627172
• Log P: -0.6248075
• 摩尔折射率: 60.1572 cm^3
• 极化性: 23.016123 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: -1.18
• LOG S: -1.54
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2