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

• ChemBase编号: 217426
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)C(O)C)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1C)C(O)C)OC
• InChI: InChI=1S/C24H29N3O5/c1-12-8-13(2)21-16(9-12)24(23(30)26-21)17(11-18(27-24)14(3)28)22(29)25-19-10-15(31-4)6-7-20(19)32-5/h6-10,14,17-18,27-28H,11H2,1-5H3,(H,25,29)(H,26,30)/t14?,17-,18-,24+/m1/s1
• InChIKey: CIEIKHHDHGIWSP-NUFSSYLXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273336
• PubChem CID: 16407463

理论计算性质

• 极化性: 46.316837 Å^3
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.98949
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.08269251
• LogD (pH = 7.4): 1.8127425
• Log P: 2.47504
• 摩尔折射率: 122.6142 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds