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

• ChemBase编号: 217121
• 分子式: C22H24N4O5
• 平均质量: 424.44976
• 单一同位素质量: 424.17466989
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)CC(=O)N)C(=O)Nc2c1cccc2
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)CC(=O)N)OC
• InChI: InChI=1S/C22H24N4O5/c1-30-13-7-8-18(31-2)17(11-13)24-20(28)15-9-12(10-19(23)27)26-22(15)14-5-3-4-6-16(14)25-21(22)29/h3-8,11-12,15,26H,9-10H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)/t12-,15-,22+/m1/s1
• InChIKey: UXWPPWWVDNSBIL-SIMDFCGZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273031
• PubChem CID: 16407244

理论计算性质

• LogD (pH = 7.4): 0.17167367
• Log P: 0.62977755
• 摩尔折射率: 114.4269 cm^3
• 极化性: 43.401737 Å^3
• 极化表面积: 131.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.922873
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.5103588

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds