1-methyl-9-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 585359
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C17H22N6O2/c1-12-9-19-14-13(10-20-23(14)11-12)15(24)22-6-3-17(4-7-22)16(25)18-5-8-21(17)2/h9-11H,3-8H2,1-2H3,(H,18,25)
• InChIKey: NJYGFVFICMTTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.506153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7223595
• LogD (pH = 7.4): -0.6265029
• Log P: -0.5574685
• 摩尔折射率: 104.012 cm^3
• 极化性: 34.89438 Å^3
• 极化表面积: 82.84 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: 5
• 质子供体: 1
• Log P: -2.68
• LOG S: -0.72
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 1