2-(2-hydroxyethyl)-8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 436484
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCO)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCO
• InChI: InChI=1S/C18H26N2O4S/c1-25-11-14-3-4-15(24-14)17(23)20-8-2-6-18(13-20)7-5-16(22)19(12-18)9-10-21/h3-4,21H,2,5-13H2,1H3
• InChIKey: HSAJEXQMCRUASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-{5-[(methylthio)methyl]-2-furoyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.316956
• LogD (pH = 7.4): 0.31695616
• Log P: 0.3169562
• 摩尔折射率: 98.1481 cm^3
• 极化性: 37.460224 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.26
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5