3-methyl-9-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 865158
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1nc2n(c1)cccc2C
• InChI: InChI=1S/C20H28N4O/c1-16-5-3-10-24-15-17(21-18(16)24)19(25)23-11-4-6-20(9-14-23)7-12-22(2)13-8-20/h3,5,10,15H,4,6-9,11-14H2,1-2H3
• InChIKey: DNCGWXFCJDNTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-9-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 3-methyl-9-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,9-diazaspiro[5.6]dodecane
• 别名: 3-methyl-9-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3864459
• LogD (pH = 7.4): -0.47241065
• Log P: 2.0819182
• 摩尔折射率: 101.769 cm^3
• 极化性: 38.216427 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.41
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 1