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

• ChemBase编号: 718604
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCOC)CCC2)oc(cc1)CSC
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2ccc(o2)CSC)CCC1=O
• InChI: InChI=1S/C19H28N2O4S/c1-24-11-10-20-13-19(8-6-17(20)22)7-3-9-21(14-19)18(23)16-5-4-15(25-16)12-26-2/h4-5H,3,6-14H2,1-2H3
• InChIKey: NNLRUPYFICXLPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96008253
• LogD (pH = 7.4): 0.9600827
• Log P: 0.9600827
• 摩尔折射率: 102.8993 cm^3
• 极化性: 39.36309 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.9
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6