N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-hydroxy-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 865296
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(c1ccc(nc1O)C(F)(F)F)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C16H20F3N3O2/c17-16(18,19)13-8-5-10(15(24)22-13)14(23)21-12-7-6-11(12)20-9-3-1-2-4-9/h5,8-9,11-12,20H,1-4,6-7H2,(H,21,23)(H,22,24)/t11-,12+/m1/s1
• InChIKey: LGPAFLGSIDANOU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-hydroxy-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-hydroxy-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-2-hydroxy-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.454004
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.34684128
• LogD (pH = 7.4): 1.2297674
• Log P: 2.919517
• 摩尔折射率: 81.7913 cm^3
• 极化性: 30.712185 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 3
• Log P: 3.12
• LOG S: -4.37
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4