(3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-(2-methylpropyl)-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: 209023
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[C@@H](N1)CC(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(C[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C24H23N3O5/c1-12(2)9-16-19-20(24(26-16)14-5-3-4-6-15(14)25-23(24)30)22(29)27(21(19)28)13-7-8-17-18(10-13)32-11-31-17/h3-8,10,12,16,19-20,26H,9,11H2,1-2H3,(H,25,30)/t16-,19+,20-,24-/m0/s1
• InChIKey: HGABXLYGYUWNSR-XXPWESIGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-(2-methylpropyl)-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'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-(2-methylpropyl)-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: 164264933
• PubChem CID: 16402556

理论计算性质

• Acid pKa: 11.530027
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.09464538
• LogD (pH = 7.4): 1.6324015
• Log P: 2.5022142
• 摩尔折射率: 114.3107 cm^3
• 极化性: 44.47442 Å^3
• 极化表面积: 96.97 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