methyl 2-[(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5-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]-5'-yl]benzoate

• ChemBase编号: 212225
• 分子式: C31H26N4O5
• 平均质量: 534.56194
• 单一同位素质量: 534.19031995
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cc(cc4)C)NC([C@H]2C1=O)Cc1c[nH]c2c1cccc2)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C31H26N4O5/c1-16-11-12-22-20(13-16)31(30(39)33-22)26-25(23(34-31)14-17-15-32-21-9-5-3-7-18(17)21)27(36)35(28(26)37)24-10-6-4-8-19(24)29(38)40-2/h3-13,15,23,25-26,32,34H,14H2,1-2H3,(H,33,39)/t23?,25-,26+,31?/m1/s1
• InChIKey: YVCBSDQKMXLUPC-HDSAAQIDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5-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]-5'-yl]benzoate
• IUPAC传统名: methyl 2-[(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate

登记号

• PubChem SID: 164268135
• PubChem CID: 16404326

理论计算性质

• Acid pKa: 11.519837
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2672145
• LogD (pH = 7.4): 2.98974
• Log P: 3.8968573
• 摩尔折射率: 147.6422 cm^3
• 极化性: 57.428387 Å^3
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds