3-[(3R,3'S,3'aS,6'aR)-5'-(2,5-dimethoxyphenyl)-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]propanamide

• ChemBase编号: 209207
• 分子式: C24H24N4O6
• 平均质量: 464.47056
• 单一同位素质量: 464.16958451
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCC(=O)N)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2CCC(=O)N)C(=O)Nc2c1cccc2)OC
• InChI: InChI=1S/C24H24N4O6/c1-33-12-7-9-17(34-2)16(11-12)28-21(30)19-15(8-10-18(25)29)27-24(20(19)22(28)31)13-5-3-4-6-14(13)26-23(24)32/h3-7,9,11,15,19-20,27H,8,10H2,1-2H3,(H2,25,29)(H,26,32)/t15-,19+,20-,24-/m0/s1
• InChIKey: FQRFUUHJHIJYFP-ODSAXCBOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265117
• PubChem CID: 16402661

理论计算性质

• Acid pKa: 11.493039
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2582834
• LogD (pH = 7.4): -0.5281762
• Log P: 0.14943476
• 摩尔折射率: 120.4092 cm^3
• 极化性: 46.458298 Å^3
• 极化表面积: 140.06 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

• 简要说明: Rotamers (2:1)
• 分类: Derivatives & analogs of Natural Compounds