3-{7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 625831
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C18H23N5O3/c1-12-13(11-20-14-10-16(25)21-23(12)14)17(26)22-8-5-18(6-9-22)3-2-15(24)19-7-4-18/h10-11H,2-9H2,1H3,(H,19,24)(H,21,25)
• InChIKey: DWRBDLKAXXWQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-{7-methyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(7-methyl-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 8.663495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2115381
• LogD (pH = 7.4): -1.2309579
• Log P: -1.210588
• 摩尔折射率: 106.5062 cm^3
• 极化性: 36.041546 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -1.39
• LOG S: -1.93
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 1