2-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]acetamide

• ChemBase编号: 695386
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)CN1Cc2c(C1)cccc2
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C14H18N2O4S/c17-13-9-21(19,20)8-12(13)15-14(18)7-16-5-10-3-1-2-4-11(10)6-16/h1-4,12-13,17H,5-9H2,(H,15,18)/t12-,13-/m1/s1
• InChIKey: LDALWUCVBXUXSJ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]acetamide
• IUPAC传统名: 2-(1,3-dihydroisoindol-2-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]acetamide
• 别名: 2-(1,3-dihydro-2H-isoindol-2-yl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.813098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3718399
• LogD (pH = 7.4): -1.3499128
• Log P: -1.3496244
• 摩尔折射率: 77.1933 cm^3
• 极化性: 31.178486 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.22
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3