(3R,3'R,3'aS,6'aR)-5'-benzyl-3'-(1-hydroxyethyl)-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: 209594
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)[C@@H](N1)C(O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC([C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2cccc1)O
• InChI: InChI=1S/C22H21N3O4/c1-12(26)18-16-17(20(28)25(19(16)27)11-13-7-3-2-4-8-13)22(24-18)14-9-5-6-10-15(14)23-21(22)29/h2-10,12,16-18,24,26H,11H2,1H3,(H,23,29)/t12?,16-,17-,18-,22-/m0/s1
• InChIKey: ZSFRKRFMTUJCFH-BBDFYXMHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'R,3'aS,6'aR)-5'-benzyl-3'-(1-hydroxyethyl)-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: (3R,3'R,3'aS,6'aR)-5'-benzyl-3'-(1-hydroxyethyl)-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: 164265504
• PubChem CID: 16402857

理论计算性质

• Acid pKa: 12.498261
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.998812
• LogD (pH = 7.4): 0.6576899
• Log P: 1.0610503
• 摩尔折射率: 105.6677 cm^3
• 极化性: 40.785614 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers (4:1)
• 分类: Derivatives & analogs of Natural Compounds