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

• ChemBase编号: 475371
• 分子式: C19H25NO
• 平均质量: 283.4079
• 单一同位素质量: 283.19361443
• SMILES: N1(C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H25NO/c1-13(21)15-4-2-14(3-5-15)10-20-11-18-16-6-7-17(9-8-16)19(18)12-20/h2-5,16-19H,6-12H2,1H3/t16-,17+,18-,19+
• InChIKey: HUFGNBIPYVFBGB-QGFMHUBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.086916
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.23680298
• LogD (pH = 7.4): 1.0619992
• Log P: 3.1437569
• 摩尔折射率: 86.1825 cm^3
• 极化性: 33.6808 Å^3
• 极化表面积: 20.31 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: 3.6
• LOG S: -3.33
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3