3-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-N,N-dimethylaniline

• ChemBase编号: 472183
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(C(=O)c2c(c3cc(N(C)C)ccc3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1c1cccc(c1)N(C)C)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H23N3O/c1-22(2)16-6-3-5-15(12-16)19-18(7-4-10-21-19)20(24)23-13-14-8-9-17(23)11-14/h3-7,10,12,14,17H,8-9,11,13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: SLUXFJUOZCZKSS-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-N,N-dimethylaniline
• IUPAC传统名: 3-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-N,N-dimethylaniline
• 别名: (3-{3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]pyridin-2-yl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9202077
• LogD (pH = 7.4): 2.9952157
• Log P: 2.9962585
• 摩尔折射率: 96.5179 cm^3
• 极化性: 37.656597 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: 1.84
• LOG S: -3.12
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3