3-[(3'aS,6'aR)-7-chloro-5'-[(4-methoxyphenyl)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: 208261
• 分子式: C24H22ClN3O6
• 平均质量: 483.90098
• 单一同位素质量: 483.11971312
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N1)CCC(=O)O)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CCC(=O)O)C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C24H22ClN3O6/c1-34-13-7-5-12(6-8-13)11-28-21(31)18-16(9-10-17(29)30)27-24(19(18)22(28)32)14-3-2-4-15(25)20(14)26-23(24)33/h2-8,16,18-19,27H,9-11H2,1H3,(H,26,33)(H,29,30)/t16?,18-,19+,24?/m1/s1
• InChIKey: SLTZBMBLVKSUKF-VETPGCHDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-7-chloro-5'-[(4-methoxyphenyl)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)-7-chloro-5'-[(4-methoxyphenyl)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: 164264171
• PubChem CID: 16402161

理论计算性质

• Acid pKa: 3.5682256
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6877936
• LogD (pH = 7.4): -0.75912184
• Log P: -0.6872347
• 摩尔折射率: 121.7636 cm^3
• 极化性: 47.021915 Å^3
• 极化表面积: 125.04 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