N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide

• ChemBase编号: 689606
• 分子式: C18H27NO6S
• 平均质量: 385.47508
• 单一同位素质量: 385.15590859
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2cc(CCC(O)(C)C)ccc2)CCO)[C@@H](C1)O
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)CCC(O)(C)C)[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C18H27NO6S/c1-18(2,23)7-6-13-4-3-5-14(10-13)17(22)19(8-9-20)15-11-26(24,25)12-16(15)21/h3-5,10,15-16,20-21,23H,6-9,11-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: QDYOAOCJFAFCJD-HZPDHXFCSA-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]-3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)benzamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.680094
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.66604316
• LogD (pH = 7.4): -0.6660433
• Log P: -0.66604304
• 摩尔折射率: 97.6855 cm^3
• 极化性: 38.730907 Å^3
• 极化表面积: 115.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.54
• LOG S: -0.69
• 极化表面积: 115.14 Å^2
• 可自由旋转的化学键: 7