(3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-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: 209629
• 分子式: C29H22N4O5
• 平均质量: 506.50878
• 单一同位素质量: 506.15901982
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[C@@H](N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@H]1[C@H](Cc1c[nH]c3c1cccc3)N[C@@]12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C29H22N4O5/c34-26-24-21(11-15-13-30-19-7-3-1-5-17(15)19)32-29(18-6-2-4-8-20(18)31-28(29)36)25(24)27(35)33(26)16-9-10-22-23(12-16)38-14-37-22/h1-10,12-13,21,24-25,30,32H,11,14H2,(H,31,36)/t21-,24+,25-,29-/m0/s1
• InChIKey: BLTYSATYRVZWPM-PXMCIRSJSA-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'-(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'-(2H-1,3-benzodioxol-5-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: 164265539
• PubChem CID: 16402873

理论计算性质

• Acid pKa: 11.523095
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.39100227
• LogD (pH = 7.4): 2.116107
• Log P: 3.0031924
• 摩尔折射率: 136.3426 cm^3
• 极化性: 53.70849 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds