(3R,3'R,3'aS,6'aR)-5'-benzyl-3'-(hydroxymethyl)-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: 210192
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CO)Cc1ccccc1
• Canonical SMILES: OC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H19N3O4/c25-11-15-16-17(19(27)24(18(16)26)10-12-6-2-1-3-7-12)21(23-15)13-8-4-5-9-14(13)22-20(21)28/h1-9,15-17,23,25H,10-11H2,(H,22,28)/t15-,16+,17-,21-/m0/s1
• InChIKey: HQQYQASDYPZIRL-DLRJPAPCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'R,3'aS,6'aR)-5'-benzyl-3'-(hydroxymethyl)-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'-(hydroxymethyl)-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: 164266102
• PubChem CID: 11876440

理论计算性质

• Acid pKa: 12.499028
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.252941
• LogD (pH = 7.4): 0.3376064
• Log P: 0.64447534
• 摩尔折射率: 101.2489 cm^3
• 极化性: 38.949085 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

• 分类: Derivatives & analogs of Natural Compounds