(3R,3'S,3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-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: 208499
• 分子式: C29H24N4O4
• 平均质量: 492.52526
• 单一同位素质量: 492.17975527
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@@H](N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C29H24N4O4/c1-37-18-12-10-17(11-13-18)33-26(34)24-23(14-16-15-30-21-8-4-2-6-19(16)21)32-29(25(24)27(33)35)20-7-3-5-9-22(20)31-28(29)36/h2-13,15,23-25,30,32H,14H2,1H3,(H,31,36)/t23-,24+,25-,29-/m0/s1
• InChIKey: VUIFWAPGQXOTCO-JLMYGFKKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-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: (3R,3'S,3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-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: 164264409
• PubChem CID: 16402277

理论计算性质

• Acid pKa: 11.52751
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6100964
• LogD (pH = 7.4): 2.3352132
• Log P: 3.2222877
• 摩尔折射率: 137.0389 cm^3
• 极化性: 53.760017 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: true

分子性质

产品相关信息

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