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

• ChemBase编号: 632277
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: n1c(noc1C1CCCC1)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CCN1Cc1noc(n1)C1CCCC1)CCCO2
• InChI: InChI=1S/C17H25N3O3/c21-15-6-8-17(7-3-11-22-17)9-10-20(15)12-14-18-16(23-19-14)13-4-1-2-5-13/h13H,1-12H2
• InChIKey: YURZDYHZPSAXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-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): 1.6487359
• LogD (pH = 7.4): 1.648736
• Log P: 1.648736
• 摩尔折射率: 85.9456 cm^3
• 极化性: 32.74853 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: 1.53
• LOG S: -2.84
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3