[(4aS,8aR)-6-[(3,4-dimethoxypyridin-2-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 582125
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: [C@]12(CN(Cc3c(c(ccn3)OC)OC)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C17H27N3O3/c1-22-14-4-8-18-13(16(14)23-2)10-20-9-5-15-17(11-20,12-21)6-3-7-19-15/h4,8,15,19,21H,3,5-7,9-12H2,1-2H3/t15-,17-/m1/s1
• InChIKey: PQEHFAPASBOBRU-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[(3,4-dimethoxypyridin-2-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[(3,4-dimethoxypyridin-2-yl)methyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(3,4-dimethoxy-2-pyridinyl)methyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7687166
• LogD (pH = 7.4): -2.7152925
• Log P: -0.23120253
• 摩尔折射率: 88.4078 cm^3
• 极化性: 35.09807 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.01
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 5