2-(3-methylbut-2-en-1-yl)-8-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 786668
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12nc(cn1ccc(c2)C)CN1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)Cc1cn2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C22H30N4O/c1-17(2)4-8-26-16-22(13-21(26)27)6-10-24(11-7-22)14-19-15-25-9-5-18(3)12-20(25)23-19/h4-5,9,12,15H,6-8,10-11,13-14,16H2,1-3H3
• InChIKey: KXXHJVLEWMMZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methylbut-2-en-1-yl)-8-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10323493
• LogD (pH = 7.4): 1.5916785
• Log P: 2.0970602
• 摩尔折射率: 110.6774 cm^3
• 极化性: 41.86989 Å^3
• 极化表面积: 40.85 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: 3.22
• LOG S: -4.62
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4