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

• ChemBase编号: 833730
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C21H22N2O2/c1-13-20(15(9-10-22-13)14-5-3-2-4-6-14)21(24)23-11-16-17(12-23)19-8-7-18(16)25-19/h2-6,9-10,16-19H,7-8,11-12H2,1H3/t16-,17+,18+,19-
• InChIKey: CAIOUQHWAVLFQI-SEXKYXSUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(2-methyl-4-phenylpyridine-3-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]-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): 1.758912
• LogD (pH = 7.4): 1.8631754
• Log P: 1.8646959
• 摩尔折射率: 96.0159 cm^3
• 极化性: 38.22669 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.69
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2