(4aR,8aR)-4-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-octahydro-2H-1,4-benzoxazine

• ChemBase编号: 553226
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: C(=O)(N1[C@H]2[C@H](OCC1)CCCC2)c1c2NCCCc2ccc1
• Canonical SMILES: O=C(c1cccc2c1NCCC2)N1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C18H24N2O2/c21-18(14-7-3-5-13-6-4-10-19-17(13)14)20-11-12-22-16-9-2-1-8-15(16)20/h3,5,7,15-16,19H,1-2,4,6,8-12H2/t15-,16-/m1/s1
• InChIKey: LGNRDMURHOZTMO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-octahydro-2H-1,4-benzoxazine
• IUPAC传统名: (4aR,8aR)-4-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-octahydro-1,4-benzoxazine
• 别名: (4aR*,8aR*)-4-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)octahydro-2H-1,4-benzoxazine

理论计算性质

JChem

• Acid pKa: 19.341156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0730484
• LogD (pH = 7.4): 3.0744245
• Log P: 3.074442
• 摩尔折射率: 88.1921 cm^3
• 极化性: 32.985695 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1