(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-5-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: 213207
• 分子式: C30H26N4O4
• 平均质量: 506.55184
• 单一同位素质量: 506.19540533
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C30H26N4O4/c1-16-7-12-23-21(13-16)30(29(37)32-23)26-25(24(33-30)14-17-15-31-22-6-4-3-5-20(17)22)27(35)34(28(26)36)18-8-10-19(38-2)11-9-18/h3-13,15,24-26,31,33H,14H2,1-2H3,(H,32,37)/t24?,25-,26+,30?/m1/s1
• InChIKey: IRFOMQVEONEZJC-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)-5-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)-5-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: 164269117
• PubChem CID: 16404920

理论计算性质

• Acid pKa: 11.549658
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.106058
• LogD (pH = 7.4): 2.8286633
• Log P: 3.7357092
• 摩尔折射率: 142.0801 cm^3
• 极化性: 55.524513 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4
• 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