(3R,3'S,5'R)-5'-[(4-hydroxyphenyl)methyl]-N-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 216048
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: [C@@]12([C@@H](C(=O)Nc3ccc(cc3)OC)C[C@@H](N2)Cc2ccc(cc2)O)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2ccc(c1C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C28H29N3O4/c1-16-4-13-23-25(17(16)2)30-27(34)28(23)24(26(33)29-19-7-11-22(35-3)12-8-19)15-20(31-28)14-18-5-9-21(32)10-6-18/h4-13,20,24,31-32H,14-15H2,1-3H3,(H,29,33)(H,30,34)/t20-,24+,28-/m0/s1
• InChIKey: SHNWAPDVYYSXAJ-VGKYISKLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,5'R)-5'-[(4-hydroxyphenyl)methyl]-N-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC传统名: (3R,3'S,5'R)-5'-[(4-hydroxyphenyl)methyl]-N-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

登记号

• PubChem SID: 164271958
• PubChem CID: 16406516

理论计算性质

• Acid pKa: 10.247449
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.8128256
• LogD (pH = 7.4): 3.4859676
• Log P: 4.4696274
• 摩尔折射率: 136.7884 cm^3
• 极化性: 51.436176 Å^3
• 极化表面积: 99.69 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