8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 692449
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C15H20N2O4S/c1-22-9-11-3-4-12(20-11)13(18)17-7-2-5-15(6-8-17)10-16-14(19)21-15/h3-4H,2,5-10H2,1H3,(H,16,19)
• InChIKey: MSAINLPOXRPVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{5-[(methylthio)methyl]-2-furoyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 极化性: 32.039448 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.318894
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8855293
• LogD (pH = 7.4): 0.88552475
• Log P: 0.88552934
• 摩尔折射率: 83.8621 cm^3

Provided by Chembridge

• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.55