(4aS,8aS)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 850103
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(nonc1C)CN1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Cc1nonc1CN1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C12H20N4O2/c1-9-11(15-18-14-9)8-16-5-3-12(17)2-4-13-6-10(12)7-16/h10,13,17H,2-8H2,1H3/t10-,12-/m0/s1
• InChIKey: FHAKLFXRPXSAAA-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.391205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.193708
• LogD (pH = 7.4): -3.8947196
• Log P: -1.5239843
• 摩尔折射率: 67.9673 cm^3
• 极化性: 26.02827 Å^3
• 极化表面积: 74.42 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: 6
• 质子供体: 2
• Log P: -1.13
• LOG S: 0.6
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 2