(3'aS,6'aR)-5'-cyclopentyl-3'-(1-hydroxyethyl)-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: 208924
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N1)C(O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(C1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2cccc1)O
• InChI: InChI=1S/C20H23N3O4/c1-10(24)16-14-15(18(26)23(17(14)25)11-6-2-3-7-11)20(22-16)12-8-4-5-9-13(12)21-19(20)27/h4-5,8-11,14-16,22,24H,2-3,6-7H2,1H3,(H,21,27)/t10?,14-,15-,16?,20?/m0/s1
• InChIKey: FITUUBFJCVHWRH-LSTRKTDHSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-cyclopentyl-3'-(1-hydroxyethyl)-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'-(1-hydroxyethyl)-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: 164264834
• PubChem CID: 16402496

理论计算性质

• Acid pKa: 12.498433
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3685845
• LogD (pH = 7.4): 0.28791797
• Log P: 0.6912791
• 摩尔折射率: 97.4683 cm^3
• 极化性: 37.856865 Å^3
• 极化表面积: 98.74 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

• 分类: Derivatives & analogs of Natural Compounds