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

• ChemBase编号: 216075
• 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)CC(=O)N)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1C)CC(=O)N)OC
• InChI: InChI=1S/C24H28N4O5/c1-12-7-13(2)21-16(8-12)24(23(31)27-21)17(9-14(28-24)10-20(25)29)22(30)26-18-11-15(32-3)5-6-19(18)33-4/h5-8,11,14,17,28H,9-10H2,1-4H3,(H2,25,29)(H,26,30)(H,27,31)/t14-,17-,24+/m1/s1
• InChIKey: NCKZGICWWDVGEJ-VNAOBRGMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,5'R)-5'-(carbamoylmethyl)-N-(2,5-dimethoxyphenyl)-5,7-dimethyl-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)-5,7-dimethyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

登记号

• PubChem SID: 164271985
• PubChem CID: 16406534

理论计算性质

• Acid pKa: 11.989984
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.53336674
• LogD (pH = 7.4): 1.1621321
• Log P: 1.6566204
• 摩尔折射率: 124.5093 cm^3
• 极化性: 46.921303 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

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds