methyl (2R,4S)-4-hydroxy-1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)piperidine-2-carboxylate

• ChemBase编号: 512314
• 分子式: C17H25NO6S
• 平均质量: 371.4485
• 单一同位素质量: 371.14025853
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)OC)C[C@H](CC1)O)c1c(c(c(cc1C)OC)C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1c(C)cc(c(c1C)C)OC
• InChI: InChI=1S/C17H25NO6S/c1-10-8-15(23-4)11(2)12(3)16(10)25(21,22)18-7-6-13(19)9-14(18)17(20)24-5/h8,13-14,19H,6-7,9H2,1-5H3/t13-,14+/m0/s1
• InChIKey: GUMAFZNOICNETN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.142982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5631149
• LogD (pH = 7.4): 1.5631149
• Log P: 1.5631149
• 摩尔折射率: 93.9194 cm^3
• 极化性: 37.053993 Å^3
• 极化表面积: 93.14 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: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.66
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 4