(1R,2R,6S,7S)-4-(2,6-dimethylpyridine-4-carbonyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 673815
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H22N2O/c1-10-5-14(6-11(2)18-10)17(20)19-8-15-12-3-4-13(7-12)16(15)9-19/h5-6,12-13,15-16H,3-4,7-9H2,1-2H3/t12-,13+,15-,16+
• InChIKey: TZZLGFXOCXARJI-SDSIWUNFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(2,6-dimethylpyridine-4-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(2,6-dimethylpyridine-4-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(2,6-dimethylisonicotinoyl)-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): 1.4701222
• LogD (pH = 7.4): 1.5422013
• Log P: 1.5432043
• 摩尔折射率: 78.5339 cm^3
• 极化性: 30.178602 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.82
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1