3-[(3'aS,6'aR)-6,7-dimethyl-2,4',6'-trioxo-5'-(2-phenylethyl)-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: 212820
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCC(=O)O)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C26H27N3O5/c1-14-8-9-17-22(15(14)2)27-25(34)26(17)21-20(18(28-26)10-11-19(30)31)23(32)29(24(21)33)13-12-16-6-4-3-5-7-16/h3-9,18,20-21,28H,10-13H2,1-2H3,(H,27,34)(H,30,31)/t18?,20-,21+,26?/m1/s1
• InChIKey: DQMBDTVVPLOFOQ-FOXWCKEESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-6,7-dimethyl-2,4',6'-trioxo-5'-(2-phenylethyl)-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)-6,7-dimethyl-2,4',6'-trioxo-5'-(2-phenylethyl)-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: 164268730
• PubChem CID: 16404683

理论计算性质

• Acid pKa: 3.6098318
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.17994995
• LogD (pH = 7.4): 0.13603921
• Log P: 0.18167183
• 摩尔折射率: 125.333 cm^3
• 极化性: 47.90461 Å^3
• 极化表面积: 115.81 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