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

• ChemBase编号: 216069
• 分子式: C25H28BrN3O4
• 平均质量: 514.41152
• 单一同位素质量: 513.12631839
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(Br)cc1)CC(C)C
• InChI: InChI=1S/C25H28BrN3O4/c1-4-33-23(31)15-5-8-17(9-6-15)27-22(30)20-13-18(11-14(2)3)29-25(20)19-12-16(26)7-10-21(19)28-24(25)32/h5-10,12,14,18,20,29H,4,11,13H2,1-3H3,(H,27,30)(H,28,32)/t18-,20+,25-/m0/s1
• InChIKey: UHOLZRREUVTMBK-NNPDTBDGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271979
• PubChem CID: 16406532

理论计算性质

• Acid pKa: 12.389858
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.040172
• LogD (pH = 7.4): 3.7391071
• Log P: 4.7770224
• 摩尔折射率: 131.7132 cm^3
• 极化性: 49.82541 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds