(4aS,8aS)-2-cyclohexyl-7-(6-methoxypyrimidin-4-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 532455
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: [C@@H]12[C@@](CCN(c3cc(ncn3)OC)C1)(CCN(C2)C1CCCCC1)O
• Canonical SMILES: COc1ncnc(c1)N1CC[C@@]2([C@H](C1)CN(CC2)C1CCCCC1)O
• InChI: InChI=1S/C19H30N4O2/c1-25-18-11-17(20-14-21-18)23-10-8-19(24)7-9-22(12-15(19)13-23)16-5-3-2-4-6-16/h11,14-16,24H,2-10,12-13H2,1H3/t15-,19-/m0/s1
• InChIKey: UJIZMYAWNZQVEJ-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3436192
• LogD (pH = 7.4): -0.15006809
• Log P: 2.1310275
• 摩尔折射率: 99.4767 cm^3
• 极化性: 37.940426 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.43
• LOG S: -2.79
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3