(1R,2R,6S,7S)-4-(2,3-dihydro-1H-isoindole-1-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 826938
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: N1(C(=O)C2NCc3c2cccc3)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(C1NCc2c1cccc2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H20N2O2/c20-17(16-11-4-2-1-3-10(11)7-18-16)19-8-12-13(9-19)15-6-5-14(12)21-15/h1-4,12-16,18H,5-9H2/t12-,13+,14+,15-,16?
• InChIKey: YITSFMJBJGVKPU-UWCTXQHWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(2,3-dihydro-1H-isoindole-1-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(2,3-dihydro-1H-isoindole-1-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(2,3-dihydro-1H-isoindol-1-ylcarbonyl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8087496
• LogD (pH = 7.4): -0.0749003
• Log P: 0.6457056
• 摩尔折射率: 78.8214 cm^3
• 极化性: 31.08791 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: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.79
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1