3-[(3R,3'S,3'aS,6'aR)-5'-(2,6-dimethylphenyl)-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: 209598
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCC(=O)O)c1c(cccc1C)C
• Canonical SMILES: OC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1c(C)cccc1C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H23N3O5/c1-12-6-5-7-13(2)20(12)27-21(30)18-16(10-11-17(28)29)26-24(19(18)22(27)31)14-8-3-4-9-15(14)25-23(24)32/h3-9,16,18-19,26H,10-11H2,1-2H3,(H,25,32)(H,28,29)/t16-,18+,19-,24-/m0/s1
• InChIKey: ATACHTZILHULLQ-DOGKRZLPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,3'S,3'aS,6'aR)-5'-(2,6-dimethylphenyl)-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'-(2,6-dimethylphenyl)-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: 164265508
• PubChem CID: 16402860

理论计算性质

• Acid pKa: 3.43248
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.17446646
• LogD (pH = 7.4): -0.22893307
• Log P: -0.1740807
• 摩尔折射率: 115.743 cm^3
• 极化性: 44.218826 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 4
• 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