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

• ChemBase编号: 701008
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(nnc(o1)CC)CN1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC2(C1)CCC(=O)N(C2)CC
• InChI: InChI=1S/C16H26N4O2/c1-3-13-17-18-14(22-13)10-19-9-5-7-16(11-19)8-6-15(21)20(4-2)12-16/h3-12H2,1-2H3
• InChIKey: CWWLXZIPZXGJCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3386022
• LogD (pH = 7.4): 0.038743965
• Log P: 0.19010809
• 摩尔折射率: 85.6776 cm^3
• 极化性: 32.43921 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.64
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4