3-[(3R,3'S,3'aS,6'aR)-5'-(2,6-dimethylphenyl)-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: 210092
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCC(=O)N)c1c(cccc1C)C
• Canonical SMILES: NC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1c(C)cccc1C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H24N4O4/c1-12-6-5-7-13(2)20(12)28-21(30)18-16(10-11-17(25)29)27-24(19(18)22(28)31)14-8-3-4-9-15(14)26-23(24)32/h3-9,16,18-19,27H,10-11H2,1-2H3,(H2,25,29)(H,26,32)/t16-,18+,19-,24-/m0/s1
• InChIKey: JDNBUCYFCINGLN-DOGKRZLPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,3'S,3'aS,6'aR)-5'-(2,6-dimethylphenyl)-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'-(2,6-dimethylphenyl)-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: 164266002
• PubChem CID: 16403115

理论计算性质

• Acid pKa: 11.528975
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.91610426
• LogD (pH = 7.4): 0.8140953
• Log P: 1.4916201
• 摩尔折射率: 117.5652 cm^3
• 极化性: 44.89785 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 4
• 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