7-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 466661
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(n(nc1C)CCC)C)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: CCCn1nc(c(c1C)CN1CC2(CCOC2)CCC1=O)C
• InChI: InChI=1S/C17H27N3O2/c1-4-8-20-14(3)15(13(2)18-20)10-19-11-17(6-5-16(19)21)7-9-22-12-17/h4-12H2,1-3H3
• InChIKey: GNPLWPLUDJBGFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0810988
• LogD (pH = 7.4): 1.0830022
• Log P: 1.0830266
• 摩尔折射率: 97.9494 cm^3
• 极化性: 33.12648 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.8
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4