3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-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: 210606
• 分子式: C25H23N3O7
• 平均质量: 477.46602
• 单一同位素质量: 477.15360009
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N1)CCC(=O)O)C(=O)Nc1c2cccc1C
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1C
• InChI: InChI=1S/C25H23N3O7/c1-12-3-2-4-14-21(12)26-24(33)25(14)20-19(15(27-25)6-8-18(29)30)22(31)28(23(20)32)10-13-5-7-16-17(9-13)35-11-34-16/h2-5,7,9,15,19-20,27H,6,8,10-11H2,1H3,(H,26,33)(H,29,30)/t15?,19-,20+,25?/m1/s1
• InChIKey: FDQTYFHYFQDKAU-WINOCRGISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-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-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-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: 164266516
• PubChem CID: 16403387

理论计算性质

• Acid pKa: 3.488209
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.9983603
• LogD (pH = 7.4): -1.0474064
• Log P: -0.99752957
• 摩尔折射率: 121.3037 cm^3
• 极化性: 46.84486 Å^3
• 极化表面积: 134.27 Å^2
• 可自由旋转的化学键: 5
• 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