3-methyl-7-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 616455
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12c(C(=O)N3CC4(OC(=O)N(C4)C)CC3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N1CCC2(C1)CN(C(=O)O2)C
• InChI: InChI=1S/C17H21N5O3/c1-10-7-11(2)22-14(18-10)13(12(3)19-22)15(23)21-6-5-17(9-21)8-20(4)16(24)25-17/h7H,5-6,8-9H2,1-4H3
• InChIKey: CIHFFIYKONFGAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.021509761
• LogD (pH = 7.4): -0.021458317
• Log P: -0.021457661
• 摩尔折射率: 101.3792 cm^3
• 极化性: 33.944534 Å^3
• 极化表面积: 80.04 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: 0
• Log P: -1.34
• LOG S: -1.87
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 1