3-methyl-7-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 417301
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C16H21N5O3/c1-11-6-13-17-12(7-14(22)21(13)18-11)8-20-5-3-4-16(10-20)9-19(2)15(23)24-16/h6-7,17H,3-5,8-10H2,1-2H3
• InChIKey: XSUSTUZIVHDKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.655985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5959945
• LogD (pH = 7.4): -0.061965287
• Log P: 0.18348429
• 摩尔折射率: 89.5537 cm^3
• 极化性: 33.254444 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.27
• LOG S: -2.15
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 2