1-methyl-8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 660928
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1oc(cc1)CSC)CC2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H22N2O5S/c1-18-14(20)9-12(16(22)23)17(18)5-7-19(8-6-17)15(21)13-4-3-11(24-13)10-25-2/h3-4,12H,5-10H2,1-2H3,(H,22,23)
• InChIKey: YNMHNWWLOUNXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-{5-[(methylthio)methyl]-2-furoyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.173172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5943786
• LogD (pH = 7.4): -3.3018
• Log P: -0.2502685
• 摩尔折射率: 93.4408 cm^3
• 极化性: 35.584503 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.46
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4