(2S,4R)-4-amino-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 420415
• 分子式: C12H14ClF3N4O
• 平均质量: 322.7139696
• 单一同位素质量: 322.08082343
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1ncc(cc1Cl)C(F)(F)F)N
• InChI: InChI=1S/C12H14ClF3N4O/c1-18-11(21)9-3-7(17)5-20(9)10-8(13)2-6(4-19-10)12(14,15)16/h2,4,7,9H,3,5,17H2,1H3,(H,18,21)/t7-,9+/m1/s1
• InChIKey: YLTGWPSQNXDISR-APPZFPTMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.923207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7999686
• LogD (pH = 7.4): -0.94869417
• Log P: 1.197859
• 摩尔折射率: 72.4869 cm^3
• 极化性: 26.849052 Å^3
• 极化表面积: 71.25 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: 1.4
• LOG S: -2.75
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3