2-[(3'aS,6'aR)-2,4',6'-trioxo-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

• ChemBase编号: 212134
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)CC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H22N4O4/c24-17(28)12-16-18-19(23(26-16)14-8-4-5-9-15(14)25-22(23)31)21(30)27(20(18)29)11-10-13-6-2-1-3-7-13/h1-9,16,18-19,26H,10-12H2,(H2,24,28)(H,25,31)/t16?,18-,19+,23?/m1/s1
• InChIKey: RIIUXTNKHKPOJU-PBHGZRDXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3'aS,6'aR)-2,4',6'-trioxo-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide
• IUPAC传统名: 2-[(3'aS,6'aR)-2,4',6'-trioxo-5'-(2-phenylethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

登记号

• PubChem SID: 164268044
• PubChem CID: 16404274

理论计算性质

• Acid pKa: 12.501334
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3218873
• LogD (pH = 7.4): 0.24750389
• Log P: 0.53129196
• 摩尔折射率: 112.3178 cm^3
• 极化性: 43.227848 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 5
• 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