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

• ChemBase编号: 481005
• 分子式: C14H18ClNO6S
• 平均质量: 363.81382
• 单一同位素质量: 363.05433598
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)OC)C[C@H](CC1)O)c1cc(ccc1OC)Cl
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C14H18ClNO6S/c1-21-12-4-3-9(15)7-13(12)23(19,20)16-6-5-10(17)8-11(16)14(18)22-2/h3-4,7,10-11,17H,5-6,8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: MOPGAQXOOPKXKK-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-(5-chloro-2-methoxybenzenesulfonyl)-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-(5-chloro-2-methoxybenzenesulfonyl)-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-hydroxypiperidine-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): 0.62689537
• LogD (pH = 7.4): 0.62689537
• Log P: 0.62689537
• 摩尔折射率: 83.6006 cm^3
• 极化性: 33.734364 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: 0.89
• LOG S: -2.61
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 4