[(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 847523
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(ncc(c(n1)CC)C)N1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1ncc(c(n1)CC)C
• InChI: InChI=1S/C16H26N4O/c1-3-13-12(2)9-18-15(19-13)20-8-5-14-16(10-20,11-21)6-4-7-17-14/h9,14,17,21H,3-8,10-11H2,1-2H3/t14-,16-/m1/s1
• InChIKey: ZNCXKNNZOQECDB-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-(4-ethyl-5-methylpyrimidin-2-yl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7184172
• LogD (pH = 7.4): -0.77384037
• Log P: 1.4875907
• 摩尔折射率: 84.9163 cm^3
• 极化性: 32.309437 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.28
• LOG S: -2.26
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3