(1R,2S,6R,7S)-4-(1,5-dimethyl-1H-pyrrole-2-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 821485
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N1(C(=O)c2n(c(cc2)C)C)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(c1ccc(n1C)C)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H24N2O/c1-11-3-8-16(18(11)2)17(20)19-9-14-12-4-5-13(7-6-12)15(14)10-19/h3,8,12-15H,4-7,9-10H2,1-2H3/t12-,13+,14-,15+
• InChIKey: AHUAPNVUOOPBMA-NMWPEEMBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-(1,5-dimethyl-1H-pyrrole-2-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-(1,5-dimethylpyrrole-2-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[(1,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.3658276
• LogD (pH = 7.4): 2.3658278
• Log P: 2.3658278
• 摩尔折射率: 80.7915 cm^3
• 极化性: 30.624195 Å^3
• 极化表面积: 25.24 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: 1
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.83
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 1