(3R,3'S,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 216091
• 分子式: C22H24BrN3O3S
• 平均质量: 490.41326
• 单一同位素质量: 489.07217464
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(cc3)OC)C[C@@H](N2)CCSC)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: CSCC[C@H]1C[C@@H]([C@]2(N1)C(=O)Nc1c2cc(Br)cc1)C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C22H24BrN3O3S/c1-29-16-6-4-14(5-7-16)24-20(27)18-12-15(9-10-30-2)26-22(18)17-11-13(23)3-8-19(17)25-21(22)28/h3-8,11,15,18,26H,9-10,12H2,1-2H3,(H,24,27)(H,25,28)/t15-,18+,22-/m0/s1
• InChIKey: JODIFPBJYCLMPJ-REDKUUPNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC传统名: (3R,3'S,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

登记号

• PubChem SID: 164272001
• PubChem CID: 16406545

理论计算性质

• Acid pKa: 12.462875
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.060958
• LogD (pH = 7.4): 2.789327
• Log P: 3.6563845
• 摩尔折射率: 124.8176 cm^3
• 极化性: 47.28998 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds