(3'aS,6'aR)-5'-(butan-2-yl)-3'-(1H-indol-3-ylmethyl)-7-methyl-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: 214587
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C(CC)C)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1C
• Canonical SMILES: CCC(N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2C)C
• InChI: InChI=1S/C27H28N4O3/c1-4-15(3)31-24(32)21-20(12-16-13-28-19-11-6-5-9-17(16)19)30-27(22(21)25(31)33)18-10-7-8-14(2)23(18)29-26(27)34/h5-11,13,15,20-22,28,30H,4,12H2,1-3H3,(H,29,34)/t15?,20?,21-,22+,27?/m1/s1
• InChIKey: XMLKRHTXDCOGTH-WIKLQPRLSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-(butan-2-yl)-3'-(1H-indol-3-ylmethyl)-7-methyl-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: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-7-methyl-5'-(sec-butyl)-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: 164270497
• PubChem CID: 16405395

理论计算性质

• Acid pKa: 12.606226
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.89396644
• LogD (pH = 7.4): 2.6164987
• Log P: 3.5313272
• 摩尔折射率: 129.5307 cm^3
• 极化性: 50.799656 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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