3-methyl-8-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 758974
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n12c(nc(c1)CN1CCC3(OC(=O)N(C3)C)CCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C18H24N4O2/c1-14-4-5-16-19-15(12-22(16)10-14)11-21-8-3-6-18(7-9-21)13-20(2)17(23)24-18/h4-5,10,12H,3,6-9,11,13H2,1-2H3
• InChIKey: QEKKDOIWKPOGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.93835825
• LogD (pH = 7.4): 0.78167117
• Log P: 1.4384375
• 摩尔折射率: 92.9092 cm^3
• 极化性: 35.435955 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.02
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2