(3'aS,6'aR)-5'-cyclopentyl-3'-[(4-hydroxyphenyl)methyl]-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: 210400
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N1)Cc1ccc(cc1)O)C(=O)Nc1c2cccc1
• Canonical SMILES: Oc1ccc(cc1)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C25H25N3O4/c29-16-11-9-14(10-12-16)13-19-20-21(23(31)28(22(20)30)15-5-1-2-6-15)25(27-19)17-7-3-4-8-18(17)26-24(25)32/h3-4,7-12,15,19-21,27,29H,1-2,5-6,13H2,(H,26,32)/t19?,20-,21+,25?/m1/s1
• InChIKey: ACRIVRZALFKCEU-CCQQUTMYSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-cyclopentyl-3'-[(4-hydroxyphenyl)methyl]-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: (3'aS,6'aR)-5'-cyclopentyl-3'-[(4-hydroxyphenyl)methyl]-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: 164266310
• PubChem CID: 16403276

理论计算性质

• Acid pKa: 9.520649
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.16736732
• LogD (pH = 7.4): 1.8983078
• Log P: 2.5063133
• 摩尔折射率: 118.1057 cm^3
• 极化性: 45.561867 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 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