(3R,3'R,5'R)-5'-benzyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 224415
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: [C@]12([C@H](C(=O)N)C[C@@H](N2)Cc2ccccc2)C(=O)Nc2c1cccc2
• Canonical SMILES: NC(=O)[C@@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O2/c20-17(23)15-11-13(10-12-6-2-1-3-7-12)22-19(15)14-8-4-5-9-16(14)21-18(19)24/h1-9,13,15,22H,10-11H2,(H2,20,23)(H,21,24)/t13-,15-,19-/m0/s1
• InChIKey: CSEPEFGIDFCTIP-RFUYNDQBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280325
• PubChem CID: 51052365

理论计算性质

• Acid pKa: 12.510537
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.95287526
• LogD (pH = 7.4): 0.7376278
• Log P: 1.8089565
• 摩尔折射率: 91.8068 cm^3
• 极化性: 35.203087 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 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