(3S,3'S,3'aS,6'aR)-3'-methyl-5'-(naphthalen-1-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: 195824
• 分子式: C24H19N3O3
• 平均质量: 397.42596
• 单一同位素质量: 397.14264148
• SMILES: N1(C(=O)[C@H]2[C@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)C)c1c2c(ccc1)cccc2
• Canonical SMILES: C[C@@H]1N[C@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1cccc3c1cccc3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H19N3O3/c1-13-19-20(24(26-13)16-10-4-5-11-17(16)25-23(24)30)22(29)27(21(19)28)18-12-6-8-14-7-2-3-9-15(14)18/h2-13,19-20,26H,1H3,(H,25,30)/t13-,19+,20-,24+/m0/s1
• InChIKey: HNSNKMPSOKDMRK-SKDCKSNHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'S,3'aS,6'aR)-3'-methyl-5'-(naphthalen-1-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: (3S,3'S,3'aS,6'aR)-3'-methyl-5'-(naphthalen-1-yl)-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: 164251734
• PubChem CID: 7083588

理论计算性质

• Acid pKa: 11.526495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23870811
• LogD (pH = 7.4): 1.9660959
• Log P: 2.6143475
• 摩尔折射率: 111.3204 cm^3
• 极化性: 43.957123 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds