(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-[(4-methoxyphenyl)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: 209099
• 分子式: C30H26N4O4
• 平均质量: 506.55184
• 单一同位素质量: 506.19540533
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C30H26N4O4/c1-38-19-12-10-17(11-13-19)16-34-27(35)25-24(14-18-15-31-22-8-4-2-6-20(18)22)33-30(26(25)28(34)36)21-7-3-5-9-23(21)32-29(30)37/h2-13,15,24-26,31,33H,14,16H2,1H3,(H,32,37)/t24?,25-,26+,30?/m1/s1
• InChIKey: DQGWYEUEMBFIPM-BBYYJEGRSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-[(4-methoxyphenyl)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)-5'-[(4-methoxyphenyl)methyl]-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: 164265009
• PubChem CID: 16402602

理论计算性质

• Acid pKa: 12.501574
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.67566246
• LogD (pH = 7.4): 2.401826
• Log P: 3.2888024
• 摩尔折射率: 141.8739 cm^3
• 极化性: 55.61799 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5
• 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