7-(cyclopropylmethyl)-2-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 562914
• 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(C(=O)N(CC5CC5)CCC4)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H25N5O3/c1-13-9-16-21-10-15(18(27)25(16)22-13)17(26)24-8-6-20(12-24)5-2-7-23(19(20)28)11-14-3-4-14/h9-10,14,21H,2-8,11-12H2,1H3
• InChIKey: XSFCJMYBAQPEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.883295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19707249
• LogD (pH = 7.4): 0.19694003
• Log P: 0.19707564
• 摩尔折射率: 103.6632 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.92
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 3