1-{6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 450926
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: N1(C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)c1ncc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H22N2O/c1-11(20)14-6-7-17(18-8-14)19-9-15-12-2-3-13(5-4-12)16(15)10-19/h6-8,12-13,15-16H,2-5,9-10H2,1H3/t12-,13+,15-,16+
• InChIKey: LNZGJWLPILNOBX-SDSIWUNFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-3-pyridinyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.075405
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5481186
• LogD (pH = 7.4): 2.6851046
• Log P: 2.687189
• 摩尔折射率: 80.225 cm^3
• 极化性: 30.533415 Å^3
• 极化表面积: 33.2 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: 3.53
• LOG S: -4.19
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2