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

• ChemBase编号: 429560
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: n1c(onc1CSC)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CCO
• InChI: InChI=1S/C16H26N4O3S/c1-24-11-13-17-14(23-18-13)10-19-6-4-16(5-7-19)3-2-15(22)20(12-16)8-9-21/h21H,2-12H2,1H3
• InChIKey: NHFVEQKCMIGKJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-({3-[(methylthio)methyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1080112
• LogD (pH = 7.4): 0.13003473
• Log P: 0.23175727
• 摩尔折射率: 95.1028 cm^3
• 极化性: 36.234173 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.29
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6