2-[(3R,3'S,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4',6'-trioxo-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: 208768
• 分子式: C23H20N4O6
• 平均质量: 448.4281
• 单一同位素质量: 448.13828438
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@@H](N1)CC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)C[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc3c(c1)OCCO3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H20N4O6/c24-17(28)10-14-18-19(23(26-14)12-3-1-2-4-13(12)25-22(23)31)21(30)27(20(18)29)11-5-6-15-16(9-11)33-8-7-32-15/h1-6,9,14,18-19,26H,7-8,10H2,(H2,24,28)(H,25,31)/t14-,18+,19-,23-/m0/s1
• InChIKey: LQIIGBJEKXOORT-ASLVLFSISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,3'S,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4',6'-trioxo-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-[(3R,3'S,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4',6'-trioxo-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: 164264678
• PubChem CID: 6573566

理论计算性质

• Acid pKa: 11.519761
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.162874
• LogD (pH = 7.4): -0.5946788
• Log P: -0.31075138
• 摩尔折射率: 113.6852 cm^3
• 极化性: 43.91335 Å^3
• 极化表面积: 140.06 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