2-cyclopropyl-8-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 786424
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n12c(=O)c(C(=O)N3CC4(CN(C(=O)CC4)C4CC4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C20H25N5O3/c1-13-9-16-21-10-15(19(28)25(16)22-13)18(27)23-8-2-6-20(11-23)7-5-17(26)24(12-20)14-3-4-14/h9-10,14,21H,2-8,11-12H2,1H3
• InChIKey: GFKMBXDPFPGOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.883506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.029397624
• LogD (pH = 7.4): -0.02953087
• Log P: -0.029395342
• 摩尔折射率: 103.3276 cm^3
• 极化性: 38.878666 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.69
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 2