(3R,3'S,5'R)-5'-(1-hydroxyethyl)-N-(4-methoxyphenyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 216111
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: [C@@]12([C@@H](C(=O)Nc3ccc(cc3)OC)C[C@@H](N1)C(O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)C(O)C
• InChI: InChI=1S/C21H23N3O4/c1-12(25)18-11-16(19(26)22-13-7-9-14(28-2)10-8-13)21(24-18)15-5-3-4-6-17(15)23-20(21)27/h3-10,12,16,18,24-25H,11H2,1-2H3,(H,22,26)(H,23,27)/t12?,16-,18-,21+/m1/s1
• InChIKey: JXRAZCDBRRPSJV-FMJDKEHJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,5'R)-5'-(1-hydroxyethyl)-N-(4-methoxyphenyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC传统名: (3R,3'S,5'R)-5'-(1-hydroxyethyl)-N-(4-methoxyphenyl)-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

登记号

• PubChem SID: 164272021
• PubChem CID: 16406561

理论计算性质

• Acid pKa: 12.502786
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.73805887
• LogD (pH = 7.4): 0.9867295
• Log P: 1.6058685
• 摩尔折射率: 106.0686 cm^3
• 极化性: 40.260296 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 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