ethyl 4-{[(3R,3'S,5'R)-5'-(1-hydroxyethyl)-5-methyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate

• ChemBase编号: 219909
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)C(O)C)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1)C(O)C
• InChI: InChI=1S/C24H27N3O5/c1-4-32-22(30)15-6-8-16(9-7-15)25-21(29)18-12-20(14(3)28)27-24(18)17-11-13(2)5-10-19(17)26-23(24)31/h5-11,14,18,20,27-28H,4,12H2,1-3H3,(H,25,29)(H,26,31)/t14?,18-,20-,24+/m1/s1
• InChIKey: ZIHALMCBOKYSNF-XTONUQJOSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(3R,3'S,5'R)-5'-(1-hydroxyethyl)-5-methyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate
• IUPAC传统名: ethyl 4-[(3R,3'S,5'R)-5'-(1-hydroxyethyl)-5-methyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-ylamido]benzoate

登记号

• PubChem SID: 164275819
• PubChem CID: 17571779

理论计算性质

• Acid pKa: 12.605414
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.2729832
• LogD (pH = 7.4): 2.0002377
• Log P: 2.637246
• 摩尔折射率: 121.4205 cm^3
• 极化性: 45.77924 Å^3
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 6
• 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