2-[(3'aS,6'aR)-7-ethyl-5'-[(2-methoxyphenyl)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: 207805
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4CC)NC([C@H]2C1=O)CC(=O)N)Cc1c(OC)cccc1
• Canonical SMILES: CCc1cccc2c1NC(=O)C12NC([C@@H]2[C@H]1C(=O)N(C2=O)Cc1ccccc1OC)CC(=O)N
• InChI: InChI=1S/C25H26N4O5/c1-3-13-8-6-9-15-21(13)27-24(33)25(15)20-19(16(28-25)11-18(26)30)22(31)29(23(20)32)12-14-7-4-5-10-17(14)34-2/h4-10,16,19-20,28H,3,11-12H2,1-2H3,(H2,26,30)(H,27,33)/t16?,19-,20+,25?/m1/s1
• InChIKey: IJINYSAVVXFPFF-KMXYGCORSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3'aS,6'aR)-7-ethyl-5'-[(2-methoxyphenyl)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)-7-ethyl-5'-[(2-methoxyphenyl)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: 164263715
• PubChem CID: 16401934

理论计算性质

• Acid pKa: 12.5593815
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8330688
• LogD (pH = 7.4): 0.7474169
• Log P: 1.0429496
• 摩尔折射率: 123.6682 cm^3
• 极化性: 47.522034 Å^3
• 极化表面积: 130.83 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