3-[(3'aS,6'aR)-5-chloro-5'-[(4-methoxyphenyl)methyl]-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: 209801
• 分子式: C25H24ClN3O6
• 平均质量: 497.92756
• 单一同位素质量: 497.13536318
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N2)CCC(=O)O)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CCC(=O)O)C(=O)Nc2c1cc(Cl)cc2C
• InChI: InChI=1S/C25H24ClN3O6/c1-12-9-14(26)10-16-21(12)27-24(34)25(16)20-19(17(28-25)7-8-18(30)31)22(32)29(23(20)33)11-13-3-5-15(35-2)6-4-13/h3-6,9-10,17,19-20,28H,7-8,11H2,1-2H3,(H,27,34)(H,30,31)/t17?,19-,20+,25?/m1/s1
• InChIKey: XCSBOTNCFSCJRX-UIMQCXHPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-5-chloro-5'-[(4-methoxyphenyl)methyl]-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-chloro-5'-[(4-methoxyphenyl)methyl]-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: 164265711
• PubChem CID: 16402964

理论计算性质

• Acid pKa: 3.5413907
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.17447117
• LogD (pH = 7.4): -0.24359168
• Log P: -0.17400059
• 摩尔折射率: 126.8048 cm^3
• 极化性: 48.76191 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