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

• ChemBase编号: 542126
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nnc(o1)C)CN1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2nnc(o2)C)CCC1=O
• InChI: InChI=1S/C15H24N4O2/c1-3-19-11-15(5-4-14(19)20)6-8-18(9-7-15)10-13-17-16-12(2)21-13/h3-11H2,1-2H3
• InChIKey: IPRBTCCAIZGORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-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): -2.3490663
• LogD (pH = 7.4): -0.8711659
• Log P: -0.6663352
• 摩尔折射率: 81.2047 cm^3
• 极化性: 30.604933 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.97
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3