9-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 712424
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12n(nc(c1)C(=O)N1CCC3(CC1)OCCCC3OC)c(cc(n2)C)C
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C19H26N4O3/c1-13-11-14(2)23-17(20-13)12-15(21-23)18(24)22-8-6-19(7-9-22)16(25-3)5-4-10-26-19/h11-12,16H,4-10H2,1-3H3
• InChIKey: RNUZHHJVSLYHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9712864
• LogD (pH = 7.4): 0.97129065
• Log P: 0.9712907
• 摩尔折射率: 108.6344 cm^3
• 极化性: 37.139145 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.4
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2