3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-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: 212379
• 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(cc2C)C
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cc(C)cc1C
• InChI: InChI=1S/C26H25N3O7/c1-12-7-13(2)22-15(8-12)26(25(34)27-22)21-20(16(28-26)4-6-19(30)31)23(32)29(24(21)33)10-14-3-5-17-18(9-14)36-11-35-17/h3,5,7-9,16,20-21,28H,4,6,10-11H2,1-2H3,(H,27,34)(H,30,31)/t16?,20-,21+,26?/m1/s1
• InChIKey: LERNXAHDJSRORW-USNAGLCPSA-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)-5,7-dimethyl-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)-5,7-dimethyl-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: 164268289
• PubChem CID: 16404426

理论计算性质

• Acid pKa: 3.4476507
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.4849242
• LogD (pH = 7.4): -0.5317332
• Log P: -0.48422456
• 摩尔折射率: 126.3449 cm^3
• 极化性: 48.600155 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