7-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 635063
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C16H21N5O/c1-12-7-18-14-13(8-19-21(14)9-12)15(22)20-6-2-3-16(11-20)4-5-17-10-16/h7-9,17H,2-6,10-11H2,1H3
• InChIKey: BZJWIKVBOBUPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6106725
• LogD (pH = 7.4): -2.4639616
• Log P: 0.6291208
• 摩尔折射率: 95.1735 cm^3
• 极化性: 31.804941 Å^3
• 极化表面积: 62.53 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: -1.41
• LOG S: -1.49
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 1