(1R,2R,6S,7S)-4-(2-phenylbenzoyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 704738
• 分子式: C21H21NO2
• 平均质量: 319.39694
• 单一同位素质量: 319.15722892
• SMILES: N1(C(=O)c2c(c3ccccc3)cccc2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(c1ccccc1c1ccccc1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C21H21NO2/c23-21(22-12-17-18(13-22)20-11-10-19(17)24-20)16-9-5-4-8-15(16)14-6-2-1-3-7-14/h1-9,17-20H,10-13H2/t17-,18+,19+,20-
• InChIKey: GDENVRRGPNCHSY-JVSBHGNQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(2-phenylbenzoyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(2-phenylbenzoyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(2-biphenylylcarbonyl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.950998
• LogD (pH = 7.4): 2.950998
• Log P: 2.950998
• 摩尔折射率: 93.5813 cm^3
• 极化性: 37.376896 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.09
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2