3-methyl-8-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 359175
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n2c(nc1c1ccccc1)cccc2)CN1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1c(nc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-24-16-22(28-21(24)27)10-13-25(14-11-22)15-18-20(17-7-3-2-4-8-17)23-19-9-5-6-12-26(18)19/h2-9,12H,10-11,13-16H2,1H3
• InChIKey: DJBDYFRHBQVPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7469981
• LogD (pH = 7.4): 1.044871
• Log P: 2.2792585
• 摩尔折射率: 108.3873 cm^3
• 极化性: 42.78664 Å^3
• 极化表面积: 50.08 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: 2.94
• LOG S: -3.45
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3