ethyl 4-{[(3R,3'S,5'R)-5'-[(4-hydroxyphenyl)methyl]-5-methyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate

• ChemBase编号: 216118
• 分子式: C29H29N3O5
• 平均质量: 499.55766
• 单一同位素质量: 499.21072104
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)Cc2ccc(cc2)O)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C29H29N3O5/c1-3-37-27(35)19-7-9-20(10-8-19)30-26(34)24-16-21(15-18-5-11-22(33)12-6-18)32-29(24)23-14-17(2)4-13-25(23)31-28(29)36/h4-14,21,24,32-33H,3,15-16H2,1-2H3,(H,30,34)(H,31,36)/t21-,24+,29-/m0/s1
• InChIKey: GSTLDQQHHXYIKB-ZJVHSOCCSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(3R,3'S,5'R)-5'-[(4-hydroxyphenyl)methyl]-5-methyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate
• IUPAC传统名: ethyl 4-[(3R,3'S,5'R)-5'-[(4-hydroxyphenyl)methyl]-5-methyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-ylamido]benzoate

登记号

• PubChem SID: 164272028
• PubChem CID: 16406567

理论计算性质

• Acid pKa: 10.246381
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.8480663
• LogD (pH = 7.4): 3.533909
• Log P: 4.4854083
• 摩尔折射率: 142.0579 cm^3
• 极化性: 53.42002 Å^3
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 7
• 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