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

• ChemBase编号: 527449
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(noc1CC)CN1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)Cc2noc(n2)CC)CCC1=O
• InChI: InChI=1S/C18H30N4O3/c1-3-16-19-15(20-25-16)12-21-9-4-7-18(13-21)8-6-17(23)22(14-18)10-5-11-24-2/h3-14H2,1-2H3
• InChIKey: ROOIUOKUSMWJPP-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-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3014746
• LogD (pH = 7.4): 1.0912648
• Log P: 1.1208766
• 摩尔折射率: 96.7121 cm^3
• 极化性: 36.82805 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.69
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7