2-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase编号: 705350
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c12c(c(cc(n1)CN1C[C@@]3([C@H](NCCC3)CC1)CO)O)c(ccc2C)C
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C21H29N3O2/c1-14-4-5-15(2)20-19(14)17(26)10-16(23-20)11-24-9-6-18-21(12-24,13-25)7-3-8-22-18/h4-5,10,18,22,25H,3,6-9,11-13H2,1-2H3,(H,23,26)/t18-,21-/m1/s1
• InChIKey: HAWHAPNOFKWYIB-WIYYLYMNSA-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}-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]methyl}-5,8-dimethylquinolin-4-ol
• 别名: 2-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.512231
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4563051
• LogD (pH = 7.4): -0.2782638
• Log P: 1.7732599
• 摩尔折射率: 103.6229 cm^3
• 极化性: 41.72443 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: 2.66
• LOG S: -3.06
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3