8-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 723317
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CCC2(OCCC2)CC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCC2(CC1)CCCO2)Cl)C
• InChI: InChI=1S/C17H23ClN4O2/c1-12-10-14(20-24-12)15-13(16(18)21(2)19-15)11-22-7-5-17(6-8-22)4-3-9-23-17/h10H,3-9,11H2,1-2H3
• InChIKey: XHVFXERLYQKZJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6754446
• LogD (pH = 7.4): 1.0984323
• Log P: 1.935343
• 摩尔折射率: 105.2 cm^3
• 极化性: 36.863777 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.27
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 3