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

• ChemBase编号: 559596
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(onc1CC)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2onc(n2)CC)CCC1=O
• InChI: InChI=1S/C18H30N4O3/c1-3-15-19-16(25-20-15)13-21-10-7-18(8-11-21)6-5-17(23)22(14-18)9-4-12-24-2/h3-14H2,1-2H3
• InChIKey: LUIKXTWZHRDKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-methoxypropyl)-2,9-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): -0.6196338
• LogD (pH = 7.4): 0.80275005
• Log P: 0.9749369
• 摩尔折射率: 96.8661 cm^3
• 极化性: 36.82767 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: 0.97
• LOG S: -2.58
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7