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

• ChemBase编号: 535180
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1c(onc1COC)CN1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: COCc1noc(n1)CN1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C19H32N4O3/c1-15(2)6-10-23-14-19(8-5-18(23)24)7-4-9-22(13-19)11-17-20-16(12-25-3)21-26-17/h15H,4-14H2,1-3H3
• InChIKey: PTODJZJDYGREHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[3-(methoxymethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51162165
• LogD (pH = 7.4): 1.7559893
• Log P: 1.8595103
• 摩尔折射率: 101.0519 cm^3
• 极化性: 38.73671 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: 2.13
• LOG S: -3.68
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7