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

• ChemBase编号: 216058
• 分子式: C21H21BrClN3O4
• 平均质量: 494.76614
• 单一同位素质量: 493.04039585
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)C(O)C)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(Br)cc1)C(O)C)Cl
• InChI: InChI=1S/C21H21BrClN3O4/c1-10(27)16-9-14(19(28)24-17-8-12(23)4-6-18(17)30-2)21(26-16)13-7-11(22)3-5-15(13)25-20(21)29/h3-8,10,14,16,26-27H,9H2,1-2H3,(H,24,28)(H,25,29)/t10?,14-,16-,21+/m1/s1
• InChIKey: KLBBJKBCUHASHH-WLYSHXCGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271968
• PubChem CID: 16406525

理论计算性质

• Acid pKa: 11.953387
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.74441177
• LogD (pH = 7.4): 2.4502141
• Log P: 2.9786658
• 摩尔折射率: 118.4962 cm^3
• 极化性: 45.009727 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 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