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

• ChemBase编号: 460955
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: c12nc(cn1ccc(c2)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H30N4/c1-16-7-8-24-14-19(22-21(24)9-16)13-23-10-18-5-6-20(15-23)25(12-18)11-17-3-2-4-17/h7-9,14,17-18,20H,2-6,10-13,15H2,1H3/t18-,20+/m0/s1
• InChIKey: KRZVTCXZVRKIFG-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1S*,5R*)-6-(cyclobutylmethyl)-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): -0.7860833
• LogD (pH = 7.4): 1.4740026
• Log P: 2.9381912
• 摩尔折射率: 103.4126 cm^3
• 极化性: 39.875423 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: 3.14
• LOG S: -3.34
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4