7-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 592357
• 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)CN1CC2(COCC2)CCC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCCC2(C1)COCC2)Cl)C
• InChI: InChI=1S/C17H23ClN4O2/c1-12-8-14(20-24-12)15-13(16(18)21(2)19-15)9-22-6-3-4-17(10-22)5-7-23-11-17/h8H,3-7,9-11H2,1-2H3
• InChIKey: MMYNTRGKYJWWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-2-oxa-7-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): -0.2844073
• LogD (pH = 7.4): 1.4723091
• Log P: 2.126753
• 摩尔折射率: 105.0999 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: 1.97
• LOG S: -2.92
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 3