1-methyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 780296
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H24N6O2/c1-13-15(24-9-3-7-20-17(24)21-13)16(26)23-11-10-22(2)18(12-23)5-4-14(25)19-8-6-18/h3,7,9H,4-6,8,10-12H2,1-2H3,(H,19,25)
• InChIKey: XIGGJFQFMMWNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.29526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9718068
• LogD (pH = 7.4): -2.2431376
• Log P: -1.7038605
• 摩尔折射率: 98.8946 cm^3
• 极化性: 36.74728 Å^3
• 极化表面积: 82.84 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: 1
• Log P: -1.01
• LOG S: -2.25
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 1