N-[4-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]amino}methyl)phenyl]acetamide

• ChemBase编号: 644986
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1ccc(NC(=O)C)cc1)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C15H22N2O4S/c1-3-17(14-9-22(20,21)10-15(14)19)8-12-4-6-13(7-5-12)16-11(2)18/h4-7,14-15,19H,3,8-10H2,1-2H3,(H,16,18)/t14-,15-/m0/s1
• InChIKey: ROOFTPYXOYFXNK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]amino}methyl)phenyl]acetamide
• 别名: N-[4-({ethyl[(3R*,4R*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.623614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4656426
• LogD (pH = 7.4): -0.45563844
• Log P: -0.40105015
• 摩尔折射率: 85.4468 cm^3
• 极化性: 33.719437 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.18
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5