1,9-dimethyl-4-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 696214
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H27N5O/c1-15-5-4-8-23-13-16(20-17(15)23)18(25)24-12-11-22(3)19(14-24)6-9-21(2)10-7-19/h4-5,8,13H,6-7,9-12,14H2,1-3H3
• InChIKey: LJVKULAXLXEEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9993498
• LogD (pH = 7.4): -0.83392376
• Log P: 0.75450796
• 摩尔折射率: 100.8682 cm^3
• 极化性: 37.90169 Å^3
• 极化表面积: 44.09 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.8
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 1