methyl (2R,4S)-1-(4-chloro-2,5-dimethylbenzenesulfonyl)-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 656593
• 分子式: C15H20ClNO5S
• 平均质量: 361.841
• 单一同位素质量: 361.07507143
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)OC)C[C@H](CC1)O)c1cc(c(cc1C)Cl)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1cc(C)c(cc1C)Cl
• InChI: InChI=1S/C15H20ClNO5S/c1-9-7-14(10(2)6-12(9)16)23(20,21)17-5-4-11(18)8-13(17)15(19)22-3/h6-7,11,13,18H,4-5,8H2,1-3H3/t11-,13+/m0/s1
• InChIKey: KOBYGCNBMLEQCE-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-(4-chloro-2,5-dimethylbenzenesulfonyl)-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-(4-chloro-2,5-dimethylbenzenesulfonyl)-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(4-chloro-2,5-dimethylphenyl)sulfonyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.142982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8114095
• LogD (pH = 7.4): 1.8114094
• Log P: 1.8114095
• 摩尔折射率: 87.2198 cm^3
• 极化性: 34.685337 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.67
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3