N-[(2R,4R,6S)-2-cyclohexyl-6-(4-methanesulfonylphenyl)oxan-4-yl]acetamide

• ChemBase编号: 633921
• 分子式: C20H29NO4S
• 平均质量: 379.51356
• 单一同位素质量: 379.18172941
• SMILES: S(=O)(=O)(c1ccc([C@H]2O[C@H](C[C@H](C2)NC(=O)C)C2CCCCC2)cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1ccc(cc1)S(=O)(=O)C)C1CCCCC1
• InChI: InChI=1S/C20H29NO4S/c1-14(22)21-17-12-19(15-6-4-3-5-7-15)25-20(13-17)16-8-10-18(11-9-16)26(2,23)24/h8-11,15,17,19-20H,3-7,12-13H2,1-2H3,(H,21,22)/t17-,19-,20+/m1/s1
• InChIKey: GHSDWZTXTIMJSN-RLLQIKCJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-(4-methanesulfonylphenyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-(4-methanesulfonylphenyl)oxan-4-yl]acetamide
• 别名: N-{(2R*,4R*,6S*)-2-cyclohexyl-6-[4-(methylsulfonyl)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.246957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9531728
• LogD (pH = 7.4): 1.9531729
• Log P: 1.9531729
• 摩尔折射率: 101.5397 cm^3
• 极化性: 40.69357 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.84
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4