2-(2-hydroxyethyl)-9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 701857
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: n1c(onc1COC)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CCO
• InChI: InChI=1S/C16H26N4O4/c1-23-11-13-17-14(24-18-13)10-19-6-4-16(5-7-19)3-2-15(22)20(12-16)8-9-21/h21H,2-12H2,1H3
• InChIKey: ZSEZNDURNNMTQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.004428
• LogD (pH = 7.4): -0.67935705
• Log P: -0.5495374
• 摩尔折射率: 89.076 cm^3
• 极化性: 33.898026 Å^3
• 极化表面积: 91.93 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: 7
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.49
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6