(4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 468724
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(N2C[C@H]3[C@@](CC2)(CCN(C3)CC)O)nc(nc(c1)CC)C
• Canonical SMILES: CCN1CC[C@]2([C@@H](C1)CN(CC2)c1cc(CC)nc(n1)C)O
• InChI: InChI=1S/C17H28N4O/c1-4-15-10-16(19-13(3)18-15)21-9-7-17(22)6-8-20(5-2)11-14(17)12-21/h10,14,22H,4-9,11-12H2,1-3H3/t14-,17-/m0/s1
• InChIKey: BLPQYJBPBIGGPB-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-ethyl-7-(6-ethyl-2-methylpyrimidin-4-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.3887415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.80951
• LogD (pH = 7.4): 0.052789595
• Log P: 1.5751332
• 摩尔折射率: 90.2772 cm^3
• 极化性: 34.14655 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.58
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3