8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 612403
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(noc1CC)CN1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2noc(n2)CC)CCC1=O
• InChI: InChI=1S/C17H28N4O3/c1-2-15-18-14(19-24-15)11-20-8-3-6-17(12-20)7-5-16(23)21(13-17)9-4-10-22/h22H,2-13H2,1H3
• InChIKey: UDGZZFOEDWMFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27140456
• LogD (pH = 7.4): 0.5183857
• Log P: 0.5479974
• 摩尔折射率: 91.9609 cm^3
• 极化性: 34.924404 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.05
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6