1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 859513
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC2(CC1)OCCCC2OC)C)C
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H31N3O3/c1-14-16(15(2)21(3)20-14)7-8-18(23)22-11-9-19(10-12-22)17(24-4)6-5-13-25-19/h17H,5-13H2,1-4H3
• InChIKey: CMDDORKVHSJYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 5-methoxy-9-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75578725
• LogD (pH = 7.4): 0.75827587
• Log P: 0.7583077
• 摩尔折射率: 108.8466 cm^3
• 极化性: 37.513924 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.19
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4