(1S,5R)-6-(cyclopropylmethyl)-3-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 750697
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c12n(cc(n1)CN1C[C@@H]3N(CC4CC4)C[C@H](C1)CC3)cccc2C
• Canonical SMILES: Cc1cccn2c1nc(c2)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H28N4/c1-15-3-2-8-23-13-18(21-20(15)23)12-22-9-17-6-7-19(14-22)24(11-17)10-16-4-5-16/h2-3,8,13,16-17,19H,4-7,9-12,14H2,1H3/t17-,19+/m0/s1
• InChIKey: ZMCFDXSYXCDGEC-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-8-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): -1.3748884
• LogD (pH = 7.4): 0.97892493
• Log P: 2.4936225
• 摩尔折射率: 98.8116 cm^3
• 极化性: 38.029877 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: 2.58
• LOG S: -2.76
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4