(3'aS,6'aR)-5-chloro-3'-(1-hydroxyethyl)-5'-[(4-methoxyphenyl)methyl]-7-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: 207825
• 分子式: C24H24ClN3O5
• 平均质量: 469.91746
• 单一同位素质量: 469.14044856
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N2)C(O)C)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(O)C)C(=O)Nc2c1cc(Cl)cc2C
• InChI: InChI=1S/C24H24ClN3O5/c1-11-8-14(25)9-16-19(11)26-23(32)24(16)18-17(20(27-24)12(2)29)21(30)28(22(18)31)10-13-4-6-15(33-3)7-5-13/h4-9,12,17-18,20,27,29H,10H2,1-3H3,(H,26,32)/t12?,17-,18-,20?,24?/m0/s1
• InChIKey: HAZDICSIAPABTK-JXCIOEIASA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5-chloro-3'-(1-hydroxyethyl)-5'-[(4-methoxyphenyl)methyl]-7-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'-[(4-methoxyphenyl)methyl]-7-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: 164263735
• PubChem CID: 16401938

理论计算性质

• Acid pKa: 12.565582
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.07620982
• LogD (pH = 7.4): 1.6878605
• Log P: 2.0208452
• 摩尔折射率: 121.9769 cm^3
• 极化性: 46.98454 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