N-{3-[(S)-cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}benzenesulfonamide

• ChemBase编号: 1799
• 分子式: C27H29NO5S
• 平均质量: 479.58786
• 单一同位素质量: 479.17664403
• SMILES: Oc1c([C@@H](C2CC2)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(=O)oc2c1CCCCCC2
• Canonical SMILES: O=c1oc2CCCCCCc2c(c1[C@H](c1cccc(c1)NS(=O)(=O)c1ccccc1)C1CC1)O
• InChI: InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1
• InChIKey: GDRNWAKVNIROCG-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(S)-cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}benzenesulfonamide
• IUPAC传统名: N-{3-[(S)-cyclopropyl({4-hydroxy-2-oxo-5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}benzenesulfonamide
• 别名: N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide

登记号

• PubChem SID: 160965255; 46504807
• PubChem CID: 54687250; 470374

理论计算性质

JChem

• Acid pKa: 6.5205865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.1619267
• LogD (pH = 7.4): 4.1733
• Log P: 5.2014146
• 摩尔折射率: 132.395 cm^3
• 极化性: 51.526543 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.71
• LOG S: -5.44
• 溶解度: 1.73e-03 g/l

详细说明

DrugBank - DB02033

Drug information: experimental