N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 830140
• 分子式: C14H19NO4S2
• 平均质量: 329.43496
• 单一同位素质量: 329.07555009
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2scc3c2CCCC3)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1scc2c1CCCC2)C
• InChI: InChI=1S/C14H19NO4S2/c1-15(11-7-21(18,19)8-12(11)16)14(17)13-10-5-3-2-4-9(10)6-20-13/h6,11-12,16H,2-5,7-8H2,1H3/t11-,12-/m1/s1
• InChIKey: VHIDLMWNXGLUPS-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6951275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72616273
• LogD (pH = 7.4): 0.72616255
• Log P: 0.72616273
• 摩尔折射率: 80.5364 cm^3
• 极化性: 31.700325 Å^3
• 极化表面积: 74.68 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.98
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 2