3-[(3'aS,6'aR)-5-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]propanamide

• ChemBase编号: 209320
• 分子式: C24H23ClN4O5
• 平均质量: 482.91622
• 单一同位素质量: 482.13569754
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N2)CCC(=O)N)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CCC(=O)N)C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C24H23ClN4O5/c1-34-14-5-2-12(3-6-14)11-29-21(31)19-17(8-9-18(26)30)28-24(20(19)22(29)32)15-10-13(25)4-7-16(15)27-23(24)33/h2-7,10,17,19-20,28H,8-9,11H2,1H3,(H2,26,30)(H,27,33)/t17?,19-,20+,24?/m1/s1
• InChIKey: PPCQBNMKPYVVMJ-FYGMXOSSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-5-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]propanamide
• IUPAC传统名: 3-[(3'aS,6'aR)-5-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]propanamide

登记号

• PubChem SID: 164265230
• PubChem CID: 16402718

理论计算性质

• Acid pKa: 12.4644985
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2939471
• LogD (pH = 7.4): 0.4194046
• Log P: 0.97766536
• 摩尔折射率: 123.5858 cm^3
• 极化性: 47.67186 Å^3
• 极化表面积: 130.83 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