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

• ChemBase编号: 450843
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: N1(C(=O)c2ccc(cc2)CCC)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C18H23NO2/c1-2-3-12-4-6-13(7-5-12)18(20)19-10-14-15(11-19)17-9-8-16(14)21-17/h4-7,14-17H,2-3,8-11H2,1H3/t14-,15+,16+,17-
• InChIKey: UEEPCGBSDADDMC-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(4-propylbenzoyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(4-propylbenzoyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(4-propylbenzoyl)-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): 2.7063313
• LogD (pH = 7.4): 2.7063315
• Log P: 2.7063315
• 摩尔折射率: 82.6883 cm^3
• 极化性: 31.842775 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.9
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3