(1S,5R)-6-benzyl-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 418363
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c12nc(cn1ccc(c2)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N4/c1-18-9-10-26-16-21(24-23(26)11-18)15-25-12-20-7-8-22(17-25)27(14-20)13-19-5-3-2-4-6-19/h2-6,9-11,16,20,22H,7-8,12-15,17H2,1H3/t20-,22+/m0/s1
• InChIKey: CVAKSDMJERBREL-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-7-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2715955
• LogD (pH = 7.4): 2.5803552
• Log P: 3.4375184
• 摩尔折射率: 111.4822 cm^3
• 极化性: 42.853962 Å^3
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.52
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4