(3R,3'S,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1H-indol-3-ylmethyl)-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: 210602
• 分子式: C30H24N4O5
• 平均质量: 520.53536
• 单一同位素质量: 520.17466989
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@@H](N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCCO3)C(=O)[C@@H]2[C@H]1[C@H](Cc1c[nH]c3c1cccc3)N[C@@]12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C30H24N4O5/c35-27-25-22(13-16-15-31-20-7-3-1-5-18(16)20)33-30(19-6-2-4-8-21(19)32-29(30)37)26(25)28(36)34(27)17-9-10-23-24(14-17)39-12-11-38-23/h1-10,14-15,22,25-26,31,33H,11-13H2,(H,32,37)/t22-,25+,26-,30-/m0/s1
• InChIKey: LLHLEVZRWBKJQS-QXQHHZKDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1H-indol-3-ylmethyl)-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'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1H-indol-3-ylmethyl)-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: 164266512
• PubChem CID: 16403384

理论计算性质

• Acid pKa: 11.523534
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.28090122
• LogD (pH = 7.4): 2.0060072
• Log P: 2.8930914
• 摩尔折射率: 141.5331 cm^3
• 极化性: 55.551365 Å^3
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds