2-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 349430
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [C@]12(CN(Cc3nc4c(c(c3)O)cc(cc4)C)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H27N3O2/c1-14-3-4-17-16(9-14)18(25)10-15(22-17)11-23-8-5-19-20(12-23,13-24)6-2-7-21-19/h3-4,9-10,19,21,24H,2,5-8,11-13H2,1H3,(H,22,25)/t19-,20-/m1/s1
• InChIKey: XDZJPALHKGMZOD-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.437728
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9823825
• LogD (pH = 7.4): -0.78384185
• Log P: 1.2317705
• 摩尔折射率: 98.5817 cm^3
• 极化性: 39.9578 Å^3
• 极化表面积: 68.62 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: 3
• Log P: 2.2
• LOG S: -2.56
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3