(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(3-methoxypropyl)-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: 213716
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCCOC)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1C
• Canonical SMILES: COCCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C27H28N4O4/c1-15-7-5-9-18-23(15)29-26(34)27(18)22-21(24(32)31(25(22)33)11-6-12-35-2)20(30-27)13-16-14-28-19-10-4-3-8-17(16)19/h3-5,7-10,14,20-22,28,30H,6,11-13H2,1-2H3,(H,29,34)/t20?,21-,22+,27?/m1/s1
• InChIKey: XNWKQKJBUVKJBT-SIBQCDDFSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(3-methoxypropyl)-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)-5'-(3-methoxypropyl)-7-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: 164269626
• PubChem CID: 16405190

理论计算性质

• Acid pKa: 12.606658
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.38896635
• LogD (pH = 7.4): 1.3335642
• Log P: 2.2484062
• 摩尔折射率: 131.7482 cm^3
• 极化性: 51.489174 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6
• 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