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

• ChemBase编号: 216101
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)C(C)C)C(=O)Nc2c1cccc2C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1C)C(C)C)OC
• InChI: InChI=1S/C24H29N3O4/c1-13(2)18-12-17(22(28)25-19-11-15(30-4)9-10-20(19)31-5)24(27-18)16-8-6-7-14(3)21(16)26-23(24)29/h6-11,13,17-18,27H,12H2,1-5H3,(H,25,28)(H,26,29)/t17-,18-,24+/m1/s1
• InChIKey: NUWKCRBCXHDKKZ-GGUMNFRJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272011
• PubChem CID: 7097636

理论计算性质

• Acid pKa: 11.9482565
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5930132
• LogD (pH = 7.4): 2.2208064
• Log P: 3.4794488
• 摩尔折射率: 120.6061 cm^3
• 极化性: 45.757614 Å^3
• 极化表面积: 88.69 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