6-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 649817
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c12c(cnn1cc(cn2)CN1CC2(OCC1)CCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cnn2c1ncc(c2)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C16H20N4O3/c21-15(22)13-8-18-20-10-12(7-17-14(13)20)9-19-5-6-23-16(11-19)3-1-2-4-16/h7-8,10H,1-6,9,11H2,(H,21,22)
• InChIKey: RKEOUQDEZUPZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3923044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3492497
• LogD (pH = 7.4): -1.829234
• Log P: -1.3439496
• 摩尔折射率: 94.9498 cm^3
• 极化性: 32.106705 Å^3
• 极化表面积: 79.96 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: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.25
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3