4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxobutanamide

• ChemBase编号: 531196
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c12n(cc(n1)CNC(=O)CCC(=O)N1CCC3(CC1)OCCO3)ccc(c2)C
• Canonical SMILES: O=C(NCc1cn2c(n1)cc(cc2)C)CCC(=O)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C20H26N4O4/c1-15-4-7-24-14-16(22-17(24)12-15)13-21-18(25)2-3-19(26)23-8-5-20(6-9-23)27-10-11-28-20/h4,7,12,14H,2-3,5-6,8-11,13H2,1H3,(H,21,25)
• InChIKey: MEVHRGPIPVPWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxobutanamide
• IUPAC传统名: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxobutanamide
• 别名: 4-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.145517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12690312
• LogD (pH = 7.4): 0.4130636
• Log P: 0.42812037
• 摩尔折射率: 102.7793 cm^3
• 极化性: 39.545025 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.67
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5