2-(3-methylbut-2-en-1-yl)-8-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 842484
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cnc2n(c1C)ncc2)C
• InChI: InChI=1S/C21H27N5O2/c1-15(2)5-9-25-14-21(12-19(25)27)6-10-24(11-7-21)20(28)17-13-22-18-4-8-23-26(18)16(17)3/h4-5,8,13H,6-7,9-12,14H2,1-3H3
• InChIKey: BRDAKGJAQXLZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-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): 0.95170844
• LogD (pH = 7.4): 0.95174664
• Log P: 0.9517471
• 摩尔折射率: 119.4744 cm^3
• 极化性: 40.453354 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.31
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3