8-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 789456
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(c(nn1c(cc(n2)C)C)C)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1c(C)nn2c1nc(C)cc2C
• InChI: InChI=1S/C18H23N5O3/c1-11-9-12(2)23-15(20-11)14(13(3)21-23)16(24)22-7-4-5-18(6-8-22)10-19-17(25)26-18/h9H,4-8,10H2,1-3H3,(H,19,25)
• InChIKey: BCVINQVCNYNBEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.510292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3321365
• LogD (pH = 7.4): 0.33218503
• Log P: 0.3321887
• 摩尔折射率: 105.9925 cm^3
• 极化性: 35.773453 Å^3
• 极化表面积: 88.83 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: -0.46
• LOG S: -2.72
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 1