(3'aS,6'aR)-3'-(1-hydroxyethyl)-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]-2,4',6'-trione

• ChemBase编号: 211560
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)C(O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(C1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1)O
• InChI: InChI=1S/C23H23N3O4/c1-13(27)19-17-18(23(25-19)15-9-5-6-10-16(15)24-22(23)30)21(29)26(20(17)28)12-11-14-7-3-2-4-8-14/h2-10,13,17-19,25,27H,11-12H2,1H3,(H,24,30)/t13?,17-,18-,19?,23?/m0/s1
• InChIKey: YANRSASOKFLTAR-ZSSNKPDDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267470
• PubChem CID: 16403939

理论计算性质

• Acid pKa: 12.498819
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7101664
• LogD (pH = 7.4): 0.94634116
• Log P: 1.3497115
• 摩尔折射率: 110.4227 cm^3
• 极化性: 42.625023 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 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