3-[(3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-6,7-dimethyl-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: 209337
• 分子式: C26H27N3O6
• 平均质量: 477.50908
• 单一同位素质量: 477.1899856
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N2)CCC(=O)O)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CCC(=O)O)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C26H27N3O6/c1-13-4-9-17-22(14(13)2)27-25(34)26(17)21-20(18(28-26)10-11-19(30)31)23(32)29(24(21)33)12-15-5-7-16(35-3)8-6-15/h4-9,18,20-21,28H,10-12H2,1-3H3,(H,27,34)(H,30,31)/t18?,20-,21+,26?/m1/s1
• InChIKey: WJKVOLAHPVLOCG-FOXWCKEESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-6,7-dimethyl-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'-[(4-methoxyphenyl)methyl]-6,7-dimethyl-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: 164265247
• PubChem CID: 16402725

理论计算性质

• Acid pKa: 3.5339768
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.2661223
• LogD (pH = 7.4): -0.31075627
• Log P: -0.2649014
• 摩尔折射率: 127.0412 cm^3
• 极化性: 48.605488 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