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

• ChemBase编号: 792998
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: n1c(onc1CSC)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CCCO
• InChI: InChI=1S/C17H28N4O3S/c1-25-12-14-18-15(24-19-14)11-20-8-5-17(6-9-20)4-3-16(23)21(13-17)7-2-10-22/h22H,2-13H2,1H3
• InChIKey: BKDNKLPYIFYNTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-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: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.034956
• LogD (pH = 7.4): 0.20309019
• Log P: 0.30481273
• 摩尔折射率: 99.9682 cm^3
• 极化性: 38.066486 Å^3
• 极化表面积: 82.7 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: 1
• Log P: 0.45
• LOG S: -2.27
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7