(3'aS,6'aR)-7-chloro-3'-(1-hydroxyethyl)-5'-[(4-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: 208528
• 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)Cc3ccc(cc3)OC)C(N1)C(O)C)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(O)C)C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C23H22ClN3O5/c1-11(28)18-16-17(23(26-18)14-4-3-5-15(24)19(14)25-22(23)31)21(30)27(20(16)29)10-12-6-8-13(32-2)9-7-12/h3-9,11,16-18,26,28H,10H2,1-2H3,(H,25,31)/t11?,16-,17-,18?,23?/m0/s1
• InChIKey: RBPAMSGCBPOMDZ-AEVJJIIZSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-7-chloro-3'-(1-hydroxyethyl)-5'-[(4-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)-7-chloro-3'-(1-hydroxyethyl)-5'-[(4-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: 164264438
• PubChem CID: 16402298

理论计算性质

• Acid pKa: 11.537623
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.42435625
• LogD (pH = 7.4): 1.1814777
• Log P: 1.5074238
• 摩尔折射率: 116.9357 cm^3
• 极化性: 45.242424 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