3-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 373324
• 分子式: C16H20F3N3O3
• 平均质量: 359.3435096
• 单一同位素质量: 359.14567618
• SMILES: c1(C(=O)N2C[C@@]3([C@@H](CC2)NCCC3)CO)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O3/c17-16(18,19)12-3-2-10(13(24)21-12)14(25)22-7-4-11-15(8-22,9-23)5-1-6-20-11/h2-3,11,20,23H,1,4-9H2,(H,21,24)/t11-,15-/m1/s1
• InChIKey: JTSBVVDJNLINGR-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridine-6-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• 别名: 3-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}-6-(trifluoromethyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 9.395841
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6298525
• LogD (pH = 7.4): -0.6672263
• Log P: 0.9511286
• 摩尔折射率: 84.2288 cm^3
• 极化性: 31.41581 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.39
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 2