2-[(3'aS,6'aR)-5'-(4-butylphenyl)-6-chloro-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]-3'-yl]acetamide

• ChemBase编号: 209180
• 分子式: C26H27ClN4O4
• 平均质量: 494.96998
• 单一同位素质量: 494.17208304
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)CCCC)C(N2)CC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: CCCCc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1ccc(c2C)Cl
• InChI: InChI=1S/C26H27ClN4O4/c1-3-4-5-14-6-8-15(9-7-14)31-23(33)20-18(12-19(28)32)30-26(21(20)24(31)34)16-10-11-17(27)13(2)22(16)29-25(26)35/h6-11,18,20-21,30H,3-5,12H2,1-2H3,(H2,28,32)(H,29,35)/t18?,20-,21+,26?/m1/s1
• InChIKey: FEFACXBMORQQRK-FOXWCKEESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3'aS,6'aR)-5'-(4-butylphenyl)-6-chloro-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]-3'-yl]acetamide
• IUPAC传统名: 2-[(3'aS,6'aR)-5'-(4-butylphenyl)-6-chloro-7-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

登记号

• PubChem SID: 164265090
• PubChem CID: 16402643

理论计算性质

• Acid pKa: 11.510096
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3655834
• LogD (pH = 7.4): 2.8938327
• Log P: 3.1407096
• 摩尔折射率: 131.418 cm^3
• 极化性: 50.466213 Å^3
• 极化表面积: 121.6 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