3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-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: 213379
• 分子式: C26H25N3O7
• 平均质量: 491.4926
• 单一同位素质量: 491.16925016
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)CCC(=O)O)C(=O)Nc2c1cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)CCC(=O)O)C(=O)N2
• InChI: InChI=1S/C26H25N3O7/c1-2-13-3-5-16-15(9-13)26(25(34)27-16)22-21(17(28-26)6-8-20(30)31)23(32)29(24(22)33)11-14-4-7-18-19(10-14)36-12-35-18/h3-5,7,9-10,17,21-22,28H,2,6,8,11-12H2,1H3,(H,27,34)(H,30,31)/t17?,21-,22+,26?/m1/s1
• InChIKey: JQESAXREDTUXNX-UNOUYESJSA-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)-5-ethyl-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)-5-ethyl-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: 164269289
• PubChem CID: 16405013

理论计算性质

• Acid pKa: 3.4771383
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.55370253
• LogD (pH = 7.4): -0.604662
• Log P: -0.55298954
• 摩尔折射率: 125.9047 cm^3
• 极化性: 48.672615 Å^3
• 极化表面积: 134.27 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