3-[(3'aS,6'aR)-5'-cycloheptyl-6,7-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: 210695
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCCC3)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)C1CCCCCC1)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C25H31N3O5/c1-13-9-10-16-21(14(13)2)26-24(33)25(16)20-19(17(27-25)11-12-18(29)30)22(31)28(23(20)32)15-7-5-3-4-6-8-15/h9-10,15,17,19-20,27H,3-8,11-12H2,1-2H3,(H,26,33)(H,29,30)/t17?,19-,20+,25?/m1/s1
• InChIKey: BTLIAYOFFDPVGR-UIMQCXHPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-5'-cycloheptyl-6,7-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'-cycloheptyl-6,7-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: 164266605
• PubChem CID: 16403441

理论计算性质

• Acid pKa: 3.5862572
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.41074055
• LogD (pH = 7.4): 0.36659044
• Log P: 0.4122974
• 摩尔折射率: 121.5806 cm^3
• 极化性: 46.810406 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 4
• 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