ethyl 4-{[(2'S,3R,7'aS)-5-bromo-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-yl]amido}benzoate

• ChemBase编号: 216039
• 分子式: C24H24BrN3O4
• 平均质量: 498.36906
• 单一同位素质量: 497.09501826
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@H]3N2CCC3)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cc(Br)cc1)CCC2
• InChI: InChI=1S/C24H24BrN3O4/c1-2-32-22(30)14-5-8-16(9-6-14)26-21(29)19-13-17-4-3-11-28(17)24(19)18-12-15(25)7-10-20(18)27-23(24)31/h5-10,12,17,19H,2-4,11,13H2,1H3,(H,26,29)(H,27,31)/t17-,19+,24-/m0/s1
• InChIKey: ZUIHXLLPHLNXMI-PDOGEWKWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(2'S,3R,7'aS)-5-bromo-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-yl]amido}benzoate
• IUPAC传统名: ethyl 4-[(2'S,3R,7'aS)-5-bromo-2-oxo-1',2',5',6',7',7'a-hexahydro-1H-spiro[indole-3,3'-pyrrolizine]-2'-ylamido]benzoate

登记号

• PubChem SID: 164271949
• PubChem CID: 16406512

理论计算性质

• 摩尔折射率: 126.1267 cm^3
• 极化性: 47.286312 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.381661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7484317
• LogD (pH = 7.4): 3.8790684
• Log P: 3.9549496

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds