[(4aS,8aR)-6-(7-chloroquinolin-4-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 466183
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: N1(c2c3c(cc(cc3)Cl)ncc2)C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C18H22ClN3O/c19-13-2-3-14-15(10-13)20-8-4-16(14)22-9-5-17-18(11-22,12-23)6-1-7-21-17/h2-4,8,10,17,21,23H,1,5-7,9,11-12H2/t17-,18-/m1/s1
• InChIKey: CXPVKIQMRVNIQE-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(7-chloroquinolin-4-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(7-chloroquinolin-4-yl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-(7-chloro-4-quinolinyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2385728
• LogD (pH = 7.4): -0.3096968
• Log P: 2.148687
• 摩尔折射率: 92.7725 cm^3
• 极化性: 37.20475 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -2.78
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 2