[(4aS,8aR)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 552154
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: [C@]12(CN(Cc3n(ccn3)CCC)CC[C@H]1NCCC2)CO
• Canonical SMILES: CCCn1ccnc1CN1CC[C@@H]2[C@](C1)(CO)CCCN2
• InChI: InChI=1S/C16H28N4O/c1-2-8-20-10-7-18-15(20)11-19-9-4-14-16(12-19,13-21)5-3-6-17-14/h7,10,14,17,21H,2-6,8-9,11-13H2,1H3/t14-,16-/m1/s1
• InChIKey: HJKAPBPZLAFOEQ-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.583808
• LogD (pH = 7.4): -2.2239027
• Log P: 0.2780434
• 摩尔折射率: 84.6116 cm^3
• 极化性: 33.213787 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -1.13
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5