3,7-dimethyl-11-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 388590
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H28N6O/c1-15-16(25-11-4-8-20-18(25)21-15)17(26)24-10-5-9-23(3)19(14-24)6-12-22(2)13-7-19/h4,8,11H,5-7,9-10,12-14H2,1-3H3
• InChIKey: HYWVEWANMSEZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.5121617
• LogD (pH = 7.4): -2.8540828
• Log P: -0.9856872
• 摩尔折射率: 104.3866 cm^3
• 极化性: 38.86944 Å^3
• 极化表面积: 56.98 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.67
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 1