9-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 434536
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC2(CC1)OCCCC2OC)C
• InChI: InChI=1S/C19H31N3O4/c1-4-25-13-11-22-16(14-15(2)20-22)18(23)21-9-7-19(8-10-21)17(24-3)6-5-12-26-19/h14,17H,4-13H2,1-3H3
• InChIKey: FAQNLOMNPXGFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36373946
• LogD (pH = 7.4): 0.36384454
• Log P: 0.36384588
• 摩尔折射率: 110.7141 cm^3
• 极化性: 38.10689 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6
• 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: -3.23
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6