(1S,5R)-3-methyl-6-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 491072
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C21H25N5/c1-24-12-16-8-9-18(14-24)25(13-16)15-19-20(17-6-3-2-4-7-17)23-21-22-10-5-11-26(19)21/h2-7,10-11,16,18H,8-9,12-15H2,1H3/t16-,18+/m0/s1
• InChIKey: OJZHCAFFNMWIOT-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-phenylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4545968
• LogD (pH = 7.4): -0.07963249
• Log P: 2.1189742
• 摩尔折射率: 105.8455 cm^3
• 极化性: 41.584087 Å^3
• 极化表面积: 36.67 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.51
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3