(3S,3'aR,6'aS)-3'-(1H-indol-3-ylmethyl)-5'-(oxolan-2-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: 215811
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: [C@]12([C@@H]3[C@@H](C(=O)N(C3=O)CC3OCCC3)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(CC2CCCO2)C(=O)[C@H]2[C@@H]1C(Cc1c[nH]c3c1cccc3)N[C@]12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C27H26N4O4/c32-24-22-21(12-15-13-28-19-9-3-1-7-17(15)19)30-27(18-8-2-4-10-20(18)29-26(27)34)23(22)25(33)31(24)14-16-6-5-11-35-16/h1-4,7-10,13,16,21-23,28,30H,5-6,11-12,14H2,(H,29,34)/t16?,21?,22-,23+,27+/m0/s1
• InChIKey: MEFZBYYTEFJSPO-GDJFUATKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,6'aS)-3'-(1H-indol-3-ylmethyl)-5'-(oxolan-2-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: (3S,3'aR,6'aS)-3'-(1H-indol-3-ylmethyl)-5'-(oxolan-2-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: 164271721
• PubChem CID: 16406357

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.501825
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4725624
• LogD (pH = 7.4): 1.2535994
• Log P: 2.1405895
• 摩尔折射率: 129.0528 cm^3
• 极化性: 50.837925 Å^3
• 极化表面积: 103.53 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds