dimethyl({[(1R,5S,6S)-3-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase编号: 400546
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(n2c(nc1c1ccccc1)cccc2)CN1C[C@@H]2[C@@H]([C@H]2CN(C)C)C1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1c(nc2n1cccc2)c1ccccc1)C
• InChI: InChI=1S/C22H26N4/c1-24(2)12-17-18-13-25(14-19(17)18)15-20-22(16-8-4-3-5-9-16)23-21-10-6-7-11-26(20)21/h3-11,17-19H,12-15H2,1-2H3/t17-,18-,19+
• InChIKey: SZBYBVBZWVAAFV-LDLYASANSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6S)-3-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-{(1R*,5S*,6r)-3-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]-3-azabicyclo[3.1.0]hex-6-yl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.279046
• LogD (pH = 7.4): -1.6938158
• Log P: 2.5185122
• 摩尔折射率: 107.3289 cm^3
• 极化性: 42.501686 Å^3
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.94
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 5