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

• ChemBase编号: 390393
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: n1c(noc1CN1C(=O)CCC2(OCCC2)CC1)C(C)C
• Canonical SMILES: O=C1CCC2(CCN1Cc1onc(n1)C(C)C)CCCO2
• InChI: InChI=1S/C15H23N3O3/c1-11(2)14-16-12(21-17-14)10-18-8-7-15(5-3-9-20-15)6-4-13(18)19/h11H,3-10H2,1-2H3
• InChIKey: WNPPLURTNJCTCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(3-isopropyl-1,2,4-oxadiazol-5-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): 1.2786918
• LogD (pH = 7.4): 1.2786919
• Log P: 1.2786919
• 摩尔折射率: 78.5458 cm^3
• 极化性: 29.801329 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: 0.92
• LOG S: -2.12
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3