9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 790580
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(nc(on1)CC)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2noc(n2)CC)CCC1=O
• InChI: InChI=1S/C16H26N4O3/c1-2-13-17-15(18-23-13)19-9-6-16(7-10-19)5-4-14(22)20(12-16)8-3-11-21/h21H,2-12H2,1H3
• InChIKey: CWKDGUBHSXRQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-hydroxypropyl)-2,9-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): 0.5161015
• LogD (pH = 7.4): 0.5161031
• Log P: 0.5161031
• 摩尔折射率: 88.4361 cm^3
• 极化性: 32.71707 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.55
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5