7-methyl-6-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase编号: 484600
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C17H23N5O2/c1-12-13(10-18-14-9-15(23)19-22(12)14)16(24)21-8-5-17(11-21)3-6-20(2)7-4-17/h9-10H,3-8,11H2,1-2H3,(H,19,23)
• InChIKey: KZMPPCHYJCUSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-6-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC传统名: 7-methyl-6-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-1H-pyrazolo[1,5-a]pyrimidin-2-one
• 别名: 7-methyl-6-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.627311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.028686
• LogD (pH = 7.4): -2.513552
• Log P: -1.4797801
• 摩尔折射率: 102.4214 cm^3
• 极化性: 34.474293 Å^3
• 极化表面积: 68.25 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: 1
• Log P: 0.62
• LOG S: -2.13
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 1