1-[(4aR,8aR)-4a-hydroxy-7-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 339774
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: c1(N2C[C@H]3[C@](CCN(C3)C(=O)C)(CC2)O)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1nc(C)cc(c1)C(F)(F)F)O
• InChI: InChI=1S/C17H22F3N3O2/c1-11-7-13(17(18,19)20)8-15(21-11)23-6-4-16(25)3-5-22(12(2)24)9-14(16)10-23/h7-8,14,25H,3-6,9-10H2,1-2H3/t14-,16-/m0/s1
• InChIKey: DTQNPVYSKZLBNO-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.387052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.459473
• LogD (pH = 7.4): 0.7235041
• Log P: 0.8369215
• 摩尔折射率: 87.701 cm^3
• 极化性: 32.303192 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.43
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2