(3R,3'S,5'R)-5'-benzyl-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 216029
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(cc3)OC)C[C@@H](N2)Cc2ccccc2)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1C)Cc1ccccc1
• InChI: InChI=1S/C28H29N3O3/c1-17-13-18(2)25-23(14-17)28(27(33)30-25)24(16-21(31-28)15-19-7-5-4-6-8-19)26(32)29-20-9-11-22(34-3)12-10-20/h4-14,21,24,31H,15-16H2,1-3H3,(H,29,32)(H,30,33)/t21-,24+,28-/m0/s1
• InChIKey: AHALAFDRAWUKBC-YBZFOXLFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,5'R)-5'-benzyl-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC传统名: (3R,3'S,5'R)-5'-benzyl-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

登记号

• PubChem SID: 164271939
• PubChem CID: 16406503

理论计算性质

• Acid pKa: 12.84794
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1213007
• LogD (pH = 7.4): 3.7974474
• Log P: 4.9193726
• 摩尔折射率: 134.8075 cm^3
• 极化性: 50.83588 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 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