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

• ChemBase编号: 216098
• 分子式: C21H20BrClN4O4
• 平均质量: 507.7649
• 单一同位素质量: 506.03564482
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)CC(=O)N)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(Br)cc1)CC(=O)N)Cl
• InChI: InChI=1S/C21H20BrClN4O4/c1-31-17-5-3-11(23)7-16(17)25-19(29)14-8-12(9-18(24)28)27-21(14)13-6-10(22)2-4-15(13)26-20(21)30/h2-7,12,14,27H,8-9H2,1H3,(H2,24,28)(H,25,29)(H,26,30)/t12-,14-,21+/m1/s1
• InChIKey: QXHHTWPQPJNDRS-YOEYROIRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272008
• PubChem CID: 16406550

理论计算性质

• Acid pKa: 11.953017
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.1319382
• LogD (pH = 7.4): 1.7770939
• Log P: 2.1602461
• 摩尔折射率: 120.3913 cm^3
• 极化性: 45.639763 Å^3
• 极化表面积: 122.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds