[(4aS,8aR)-6-[(1-ethyl-1H-indol-6-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 740497
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: [C@]12(CN(Cc3cc4n(ccc4cc3)CC)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C20H29N3O/c1-2-23-11-6-17-5-4-16(12-18(17)23)13-22-10-7-19-20(14-22,15-24)8-3-9-21-19/h4-6,11-12,19,21,24H,2-3,7-10,13-15H2,1H3/t19-,20-/m1/s1
• InChIKey: XVLBULYRIJIOHW-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1168544
• LogD (pH = 7.4): -0.8734159
• Log P: 1.8995866
• 摩尔折射率: 98.8923 cm^3
• 极化性: 39.815834 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.6
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4