3-[(3R,3'S,3'aS,6'aR)-5'-(4-butylphenyl)-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: 209517
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)CCCC)[C@@H](N1)CCC(=O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCCc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2CCC(=O)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C26H27N3O5/c1-2-3-6-15-9-11-16(12-10-15)29-23(32)21-19(13-14-20(30)31)28-26(22(21)24(29)33)17-7-4-5-8-18(17)27-25(26)34/h4-5,7-12,19,21-22,28H,2-3,6,13-14H2,1H3,(H,27,34)(H,30,31)/t19-,21+,22-,26-/m0/s1
• InChIKey: RAPONIKUAJLLNV-IYCJUYGXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,3'S,3'aS,6'aR)-5'-(4-butylphenyl)-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-butylphenyl)-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: 164265427
• PubChem CID: 16402820

理论计算性质

• Acid pKa: 3.5148413
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6456641
• LogD (pH = 7.4): 0.5918313
• Log P: 0.6464855
• 摩尔折射率: 124.5048 cm^3
• 极化性: 47.961525 Å^3
• 极化表面积: 115.81 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