(4aR,8aR)-4-[(8-methylquinolin-5-yl)methyl]-octahydro-2H-1,4-benzoxazine

• ChemBase编号: 533475
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(Cc2c3c(nccc3)c(cc2)C)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: Cc1ccc(c2c1nccc2)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C19H24N2O/c1-14-8-9-15(16-5-4-10-20-19(14)16)13-21-11-12-22-18-7-3-2-6-17(18)21/h4-5,8-10,17-18H,2-3,6-7,11-13H2,1H3/t17-,18-/m1/s1
• InChIKey: UPFYUNLGQZCDRR-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4-[(8-methylquinolin-5-yl)methyl]-octahydro-2H-1,4-benzoxazine
• IUPAC传统名: (4aR,8aR)-4-[(8-methylquinolin-5-yl)methyl]-octahydro-1,4-benzoxazine
• 别名: (4aR*,8aR*)-4-[(8-methylquinolin-5-yl)methyl]octahydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1546973
• LogD (pH = 7.4): 2.9296768
• Log P: 3.781687
• 摩尔折射率: 88.7211 cm^3
• 极化性: 36.101593 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 3.05
• LOG S: -2.96
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2