(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(2-phenylethyl)-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: 213328
• 分子式: C30H26N4O3
• 平均质量: 490.55244
• 单一同位素质量: 490.20049071
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)[C@@H]2[C@H]1C(Cc1c[nH]c3c1cccc3)NC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C30H26N4O3/c35-27-25-24(16-19-17-31-22-12-6-4-10-20(19)22)33-30(21-11-5-7-13-23(21)32-29(30)37)26(25)28(36)34(27)15-14-18-8-2-1-3-9-18/h1-13,17,24-26,31,33H,14-16H2,(H,32,37)/t24?,25-,26+,30?/m1/s1
• InChIKey: PEHXKEXIPRFYND-BBYYJEGRSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(2-phenylethyl)-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'-(2-phenylethyl)-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: 164269238
• PubChem CID: 16404996

理论计算性质

• Acid pKa: 12.502071
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1219821
• LogD (pH = 7.4): 2.848144
• Log P: 3.7351348
• 摩尔折射率: 140.1657 cm^3
• 极化性: 54.955196 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds