(3R,3'R,5'R)-5'-[(4-hydroxyphenyl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase编号: 224292
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: [C@]12([C@H](C(=O)N)C[C@@H](N2)Cc2ccc(cc2)O)C(=O)Nc2c1cccc2
• Canonical SMILES: NC(=O)[C@@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H19N3O3/c20-17(24)15-10-12(9-11-5-7-13(23)8-6-11)22-19(15)14-3-1-2-4-16(14)21-18(19)25/h1-8,12,15,22-23H,9-10H2,(H2,20,24)(H,21,25)/t12-,15-,19-/m0/s1
• InChIKey: XTISYTSIHVXDGQ-ODYMNIRHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280202
• PubChem CID: 51052268

理论计算性质

• Acid pKa: 10.245266
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.2518386
• LogD (pH = 7.4): 0.43949264
• Log P: 1.3751342
• 摩尔折射率: 93.7877 cm^3
• 极化性: 35.812717 Å^3
• 极化表面积: 104.45 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