3-[(3S,4S)-3-hydroxy-4-(thiomorpholin-4-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 414994
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1C[C@@H]([C@H](C1)O)N1CCSCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCSCC1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C17H22N2O4S/c20-13-2-1-3-15-16(13)11(10-23-15)17(22)19-8-12(14(21)9-19)18-4-6-24-7-5-18/h10,12,14,21H,1-9H2/t12-,14-/m0/s1
• InChIKey: YQIUITMAZAUONH-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-3-hydroxy-4-(thiomorpholin-4-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[(3S,4S)-3-hydroxy-4-(thiomorpholin-4-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[(3S*,4S*)-3-hydroxy-4-(4-thiomorpholinyl)-1-pyrrolidinyl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 14.110478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65338635
• LogD (pH = 7.4): 0.09487066
• Log P: 0.12116675
• 摩尔折射率: 92.7863 cm^3
• 极化性: 35.271664 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.52
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 2