methyl 2-[(3R,3'S,3'aS,6'aR)-3'-benzyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate

• ChemBase编号: 209548
• 分子式: C28H23N3O5
• 平均质量: 481.49932
• 单一同位素质量: 481.16377085
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)Cc1ccccc1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H23N3O5/c1-36-26(34)17-11-5-8-14-21(17)31-24(32)22-20(15-16-9-3-2-4-10-16)30-28(23(22)25(31)33)18-12-6-7-13-19(18)29-27(28)35/h2-14,20,22-23,30H,15H2,1H3,(H,29,35)/t20-,22+,23-,28-/m0/s1
• InChIKey: GYISMPPKWPQJOZ-HQGMYGGFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3R,3'S,3'aS,6'aR)-3'-benzyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate
• IUPAC传统名: methyl 2-[(3R,3'S,3'aS,6'aR)-3'-benzyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate

登记号

• PubChem SID: 164265458
• PubChem CID: 16402837

理论计算性质

• Acid pKa: 11.498778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.775387
• LogD (pH = 7.4): 2.508259
• Log P: 3.284674
• 摩尔折射率: 131.5145 cm^3
• 极化性: 50.476658 Å^3
• 极化表面积: 104.81 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

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