8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 491096
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(nnc(o1)CC)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: CCc1nnc(o1)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C14H21N3O3/c1-2-11-15-16-12(20-11)10-17-8-7-14(5-3-9-19-14)6-4-13(17)18/h2-10H2,1H3
• InChIKey: YZHQQCMFPHRWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35093603
• LogD (pH = 7.4): -0.35093588
• Log P: -0.35093588
• 摩尔折射率: 74.0971 cm^3
• 极化性: 27.972786 Å^3
• 极化表面积: 68.46 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: 0.57
• LOG S: -1.72
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3