3-[(3R,3'S,3'aS,6'aR)-5'-[4-(ethoxycarbonyl)phenyl]-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: 207946
• 分子式: C25H23N3O7
• 平均质量: 477.46602
• 单一同位素质量: 477.15360009
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)[C@@H](N1)CCC(=O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2CCC(=O)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C25H23N3O7/c1-2-35-23(33)13-7-9-14(10-8-13)28-21(31)19-17(11-12-18(29)30)27-25(20(19)22(28)32)15-5-3-4-6-16(15)26-24(25)34/h3-10,17,19-20,27H,2,11-12H2,1H3,(H,26,34)(H,29,30)/t17-,19+,20-,25-/m0/s1
• InChIKey: YSOOACILFCPYQL-UJAPCULTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,3'S,3'aS,6'aR)-5'-[4-(ethoxycarbonyl)phenyl]-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-[(3R,3'S,3'aS,6'aR)-5'-[4-(ethoxycarbonyl)phenyl]-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: 164263856
• PubChem CID: 16401999

理论计算性质

• Acid pKa: 3.3636308
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.840916
• LogD (pH = 7.4): -0.89583606
• Log P: -0.8408369
• 摩尔折射率: 122.4345 cm^3
• 极化性: 47.01273 Å^3
• 极化表面积: 142.11 Å^2
• 可自由旋转的化学键: 7
• 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