(2R,3S,6R)-5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 832888
• 分子式: C24H28N4
• 平均质量: 372.50592
• 单一同位素质量: 372.23139692
• SMILES: c1(nc(n2c1cccc2)C)CN1[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C24H28N4/c1-17-25-21(22-9-5-6-12-28(17)22)16-27-15-20(18-7-3-2-4-8-18)24-23(27)19-10-13-26(24)14-11-19/h2-9,12,19-20,23-24H,10-11,13-16H2,1H3/t20-,23-,24-/m1/s1
• InChIKey: ZMHXEUDQYITHMI-AGILITTLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0751562
• LogD (pH = 7.4): 0.1189154
• Log P: 2.4943175
• 摩尔折射率: 113.8462 cm^3
• 极化性: 44.57584 Å^3
• 极化表面积: 23.78 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.31
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 3