methyl (2R,4S)-1-{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 542840
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S(=O)(=O)(n1c(CN2[C@@H](C(=O)OC)C[C@H](CC2)O)ccc1)c1ccccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cccn1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H22N2O5S/c1-25-18(22)17-12-15(21)9-11-19(17)13-14-6-5-10-20(14)26(23,24)16-7-3-2-4-8-16/h2-8,10,15,17,21H,9,11-13H2,1H3/t15-,17+/m0/s1
• InChIKey: GTVOWOMQCSEQIE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-{[1-(benzenesulfonyl)pyrrol-2-yl]methyl}-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-{[1-(phenylsulfonyl)-1H-pyrrol-2-yl]methyl}piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97752744
• LogD (pH = 7.4): 0.997534
• Log P: 0.9977951
• 摩尔折射率: 96.5806 cm^3
• 极化性: 38.704403 Å^3
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.93
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 5