8-{imidazo[1,2-a]pyrimidine-2-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 514691
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C16H19N5O2/c1-19-11-16(9-13(19)22)3-7-20(8-4-16)14(23)12-10-21-6-2-5-17-15(21)18-12/h2,5-6,10H,3-4,7-9,11H2,1H3
• InChIKey: KTOAXXZKVOQAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{imidazo[1,2-a]pyrimidine-2-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{imidazo[1,2-a]pyrimidine-2-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0688998
• LogD (pH = 7.4): -1.0688878
• Log P: -1.0688877
• 摩尔折射率: 85.8505 cm^3
• 极化性: 31.626745 Å^3
• 极化表面积: 70.81 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: -0.99
• LOG S: -1.95
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 1