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

• ChemBase编号: 215277
• 分子式: C31H25ClN4O5
• 平均质量: 569.007
• 单一同位素质量: 568.1513476
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cc(cc4C)Cl)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(Cl)cc2C
• InChI: InChI=1S/C31H25ClN4O5/c1-15-11-17(32)13-20-26(15)34-30(40)31(20)25-24(22(35-31)12-16-14-33-21-9-5-3-7-18(16)21)27(37)36(28(25)38)23-10-6-4-8-19(23)29(39)41-2/h3-11,13-14,22,24-25,33,35H,12H2,1-2H3,(H,34,40)/t22?,24-,25+,31?/m1/s1
• InChIKey: SWKHSAVLZHPMIR-VADGZRSGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-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]-5'-yl]benzoate
• IUPAC传统名: methyl 2-[(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-7-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: 164271187
• PubChem CID: 16405888

理论计算性质

• Acid pKa: 11.504464
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.987225
• LogD (pH = 7.4): 3.72
• Log P: 4.500902
• 摩尔折射率: 152.447 cm^3
• 极化性: 59.30307 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