9-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 544311
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c2nc(N3CC4(OCC3)CCCC4)ncc2C)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C17H23N5O/c1-13-11-18-16(20-15(13)14-5-8-19-21(14)2)22-9-10-23-17(12-22)6-3-4-7-17/h5,8,11H,3-4,6-7,9-10,12H2,1-2H3
• InChIKey: INHNYNQKIHGHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 摩尔折射率: 101.0605 cm^3
• 极化性: 34.925896 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7886956
• LogD (pH = 7.4): 2.790866
• Log P: 2.7908938

Provided by Chembridge

• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.62