2-(3-methylbutyl)-8-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 377732
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: n1c(noc1CN1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)C(C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)Cc2onc(n2)C(C)C)CCC1=O)C
• InChI: InChI=1S/C20H34N4O2/c1-15(2)7-11-24-14-20(9-6-18(24)25)8-5-10-23(13-20)12-17-21-19(16(3)4)22-26-17/h15-16H,5-14H2,1-4H3
• InChIKey: QUGYYNDNFPQPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbutyl)-8-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-methylbutyl)-2,8-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): 1.8247479
• LogD (pH = 7.4): 3.146214
• Log P: 3.2747116
• 摩尔折射率: 103.7999 cm^3
• 极化性: 39.7872 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6