9-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 746729
• 分子式: C16H23NO4S
• 平均质量: 325.42312
• 单一同位素质量: 325.13477922
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H23NO4S/c1-22-11-12-4-5-13(21-12)15(19)17-8-6-16(7-9-17)14(18)3-2-10-20-16/h4-5,14,18H,2-3,6-11H2,1H3
• InChIKey: WOHOMNFCUGEADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-{5-[(methylthio)methyl]-2-furoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6270247
• LogD (pH = 7.4): 0.6270246
• Log P: 0.6270247
• 摩尔折射率: 86.7163 cm^3
• 极化性: 33.253662 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.37
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3