(3'aS,6'aR)-5-chloro-3'-(1-hydroxyethyl)-5'-[(2-methoxyphenyl)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: 210074
• 分子式: C23H22ClN3O5
• 平均质量: 455.89088
• 单一同位素质量: 455.1247985
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3c(OC)cccc3)C(N1)C(O)C)C(=O)Nc1c2cc(cc1)Cl
• Canonical SMILES: COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(O)C)C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C23H22ClN3O5/c1-11(28)19-17-18(23(26-19)14-9-13(24)7-8-15(14)25-22(23)31)21(30)27(20(17)29)10-12-5-3-4-6-16(12)32-2/h3-9,11,17-19,26,28H,10H2,1-2H3,(H,25,31)/t11?,17-,18-,19?,23?/m0/s1
• InChIKey: SJIZLSKWOMRBFP-SUEOTQAISA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5-chloro-3'-(1-hydroxyethyl)-5'-[(2-methoxyphenyl)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-chloro-3'-(1-hydroxyethyl)-5'-[(2-methoxyphenyl)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: 164265984
• PubChem CID: 16403103

理论计算性质

• Acid pKa: 12.462466
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.40658346
• LogD (pH = 7.4): 1.1915497
• Log P: 1.5074238
• 摩尔折射率: 116.9357 cm^3
• 极化性: 45.22673 Å^3
• 极化表面积: 107.97 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