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

• ChemBase编号: 715484
• 分子式: C23H22N2O
• 平均质量: 342.43358
• 单一同位素质量: 342.17321333
• SMILES: N1(c2cc(nc3c2cccc3)c2ccccc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: c1ccc(cc1)c1nc2ccccc2c(c1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C23H22N2O/c1-2-6-15(7-3-1)20-12-21(16-8-4-5-9-19(16)24-20)25-13-17-18(14-25)23-11-10-22(17)26-23/h1-9,12,17-18,22-23H,10-11,13-14H2/t17-,18+,22+,23-
• InChIKey: SHYNJXCZIGDGLK-BRNYJPRKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(2-phenylquinolin-4-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(2-phenylquinolin-4-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(2-phenyl-4-quinolinyl)-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: 0
• LogD (pH = 5.5): 2.7468667
• LogD (pH = 7.4): 4.0080657
• Log P: 4.3045545
• 摩尔折射率: 102.6874 cm^3
• 极化性: 42.39736 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: 2
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.02
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2