2-(3-methoxypropyl)-8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 326107
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H30N4O2/c1-17-22-18(19-6-3-4-10-25(17)19)15-23-11-7-21(8-12-23)14-20(26)24(16-21)9-5-13-27-2/h3-4,6,10H,5,7-9,11-16H2,1-2H3
• InChIKey: PMLFYRHBMGPXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1630025
• LogD (pH = 7.4): -0.7771142
• Log P: 0.010297957
• 摩尔折射率: 107.2679 cm^3
• 极化性: 41.627094 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.83
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6