(3R,3'S,3'aS,6'aR)-5'-(2,6-dimethylphenyl)-3'-(propan-2-yl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase编号: 209348
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)C(C)C)c1c(cccc1C)C
• Canonical SMILES: CC([C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1c(C)cccc1C)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C24H25N3O3/c1-12(2)19-17-18(24(26-19)15-10-5-6-11-16(15)25-23(24)30)22(29)27(21(17)28)20-13(3)8-7-9-14(20)4/h5-12,17-19,26H,1-4H3,(H,25,30)/t17-,18-,19-,24-/m0/s1
• InChIKey: PLPJJFCNQSRADL-LYXWCMDISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265258
• PubChem CID: 11876367

理论计算性质

• Acid pKa: 11.5238905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88546836
• LogD (pH = 7.4): 2.6038885
• Log P: 3.5392087
• 摩尔折射率: 113.9482 cm^3
• 极化性: 43.663784 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers (4:1)
• 分类: Derivatives & analogs of Natural Compounds