3-[(3R,3'S,3'aS,6'aR)-5'-(3-methylphenyl)-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: 209886
• 分子式: C23H21N3O5
• 平均质量: 419.42994
• 单一同位素质量: 419.14812079
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc(ccc3)C)[C@@H](N1)CCC(=O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: OC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1cccc(c1)C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H21N3O5/c1-12-5-4-6-13(11-12)26-20(29)18-16(9-10-17(27)28)25-23(19(18)21(26)30)14-7-2-3-8-15(14)24-22(23)31/h2-8,11,16,18-19,25H,9-10H2,1H3,(H,24,31)(H,27,28)/t16-,18+,19-,23-/m0/s1
• InChIKey: DSZAUOVXVAKMDK-FAODYONGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,3'S,3'aS,6'aR)-5'-(3-methylphenyl)-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'-(3-methylphenyl)-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: 164265796
• PubChem CID: 16403009

理论计算性质

• Acid pKa: 3.515297
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.68804294
• LogD (pH = 7.4): -0.7418784
• Log P: -0.6872191
• 摩尔折射率: 110.7018 cm^3
• 极化性: 42.45844 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