6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 314849
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1)c1ncc(C(=O)N(CC)C)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C19H27N3O/c1-3-21(2)19(23)15-8-9-18(20-10-15)22-11-16-13-4-5-14(7-6-13)17(16)12-22/h8-10,13-14,16-17H,3-7,11-12H2,1-2H3/t13-,14+,16-,17+
• InChIKey: YWVQJSMZNDRROX-MDBPOYHNSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6976907
• LogD (pH = 7.4): 2.7831275
• Log P: 2.784342
• 摩尔折射率: 93.4426 cm^3
• 极化性: 35.154007 Å^3
• 极化表面积: 36.44 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: 2.84
• LOG S: -3.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3