3-[(3'aS,6'aR)-5'-benzyl-7-methyl-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]-3'-yl]propanoic acid

• ChemBase编号: 209156
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)C(N1)CCC(=O)O)C(=O)Nc1c2cccc1C
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2cccc1C
• InChI: InChI=1S/C24H23N3O5/c1-13-6-5-9-15-20(13)25-23(32)24(15)19-18(16(26-24)10-11-17(28)29)21(30)27(22(19)31)12-14-7-3-2-4-8-14/h2-9,16,18-19,26H,10-12H2,1H3,(H,25,32)(H,28,29)/t16?,18-,19+,24?/m1/s1
• InChIKey: FKWBHSUGFQMCEU-VETPGCHDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-5'-benzyl-7-methyl-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]-3'-yl]propanoic acid
• IUPAC传统名: 3-[(3'aS,6'aR)-5'-benzyl-7-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid

登记号

• PubChem SID: 164265066
• PubChem CID: 16402635

理论计算性质

• Acid pKa: 3.52408
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.62168247
• LogD (pH = 7.4): -0.6704356
• Log P: -0.6206479
• 摩尔折射率: 115.5368 cm^3
• 极化性: 44.307434 Å^3
• 极化表面积: 115.81 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

• 分类: Derivatives & analogs of Natural Compounds