7-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 335032
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CC2(OC(=O)N(C2)C)CCC1)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C17H21N5O3/c1-11-7-14-18-13(8-12(2)22(14)19-11)15(23)21-6-4-5-17(10-21)9-20(3)16(24)25-17/h7-8H,4-6,9-10H2,1-3H3
• InChIKey: IBIOIEYQRMHMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75019646
• LogD (pH = 7.4): 0.7503828
• Log P: 0.75038517
• 摩尔折射率: 101.0603 cm^3
• 极化性: 34.017197 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: -0.06
• LOG S: -2.96
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 1