(3R,3'S,5'S)-5'-(2-carbamoylethyl)-N-(2,5-dimethoxyphenyl)-7-methyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 216657
• 分子式: C24H28N4O5
• 平均质量: 452.50292
• 单一同位素质量: 452.20597002
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)CCC(=O)N)C(=O)Nc2c1cccc2C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1C)CCC(=O)N)OC
• InChI: InChI=1S/C24H28N4O5/c1-13-5-4-6-16-21(13)27-23(31)24(16)17(11-14(28-24)7-10-20(25)29)22(30)26-18-12-15(32-2)8-9-19(18)33-3/h4-6,8-9,12,14,17,28H,7,10-11H2,1-3H3,(H2,25,29)(H,26,30)(H,27,31)/t14-,17+,24-/m0/s1
• InChIKey: WJJSEQHPLFNRIJ-SIJXKNKUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272567
• PubChem CID: 16406913

理论计算性质

• Acid pKa: 11.948134
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.2558107
• LogD (pH = 7.4): 0.45664224
• Log P: 1.4318602
• 摩尔折射率: 124.2231 cm^3
• 极化性: 46.996857 Å^3
• 极化表面积: 131.78 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