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

• ChemBase编号: 823467
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1c(noc1C1CCCC1)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2noc(n2)C2CCCC2)CCC1=O
• InChI: InChI=1S/C21H34N4O3/c1-27-14-4-11-25-16-21(8-7-19(25)26)9-12-24(13-10-21)15-18-22-20(28-23-18)17-5-2-3-6-17/h17H,2-16H2,1H3
• InChIKey: ZPHSMXQELFQEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0003922
• LogD (pH = 7.4): 1.84689
• Log P: 1.8816425
• 摩尔折射率: 108.8404 cm^3
• 极化性: 41.61335 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.7
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7