3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-chloro-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: 211738
• 分子式: C24H20ClN3O7
• 平均质量: 497.8845
• 单一同位素质量: 497.09897768
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)CCC(=O)O)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cc(Cl)cc1
• InChI: InChI=1S/C24H20ClN3O7/c25-12-2-3-14-13(8-12)24(23(33)26-14)20-19(15(27-24)4-6-18(29)30)21(31)28(22(20)32)9-11-1-5-16-17(7-11)35-10-34-16/h1-3,5,7-8,15,19-20,27H,4,6,9-10H2,(H,26,33)(H,29,30)/t15?,19-,20+,24?/m1/s1
• InChIKey: UNZNMYRTDVBSNM-DSXKJKBRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-chloro-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'-(2H-1,3-benzodioxol-5-ylmethyl)-5-chloro-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: 164267648
• PubChem CID: 16404045

理论计算性质

• Acid pKa: 3.5372899
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.906762
• LogD (pH = 7.4): -0.9810713
• Log P: -0.90649045
• 摩尔折射率: 121.0673 cm^3
• 极化性: 47.01968 Å^3
• 极化表面积: 134.27 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