(3'aS,6'aR)-7-chloro-3'-(1-hydroxyethyl)-5-methyl-5'-(2-phenylethyl)-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: 213289
• 分子式: C24H24ClN3O4
• 平均质量: 453.91806
• 单一同位素质量: 453.14553394
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)C(O)C)C(=O)Nc2c1cc(cc2Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)C(O)C)C(=O)N2
• InChI: InChI=1S/C24H24ClN3O4/c1-12-10-15-20(16(25)11-12)26-23(32)24(15)18-17(19(27-24)13(2)29)21(30)28(22(18)31)9-8-14-6-4-3-5-7-14/h3-7,10-11,13,17-19,27,29H,8-9H2,1-2H3,(H,26,32)/t13?,17-,18-,19?,24?/m0/s1
• InChIKey: RABFXJCHUUYKPR-QPUWOWNVSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-7-chloro-3'-(1-hydroxyethyl)-5-methyl-5'-(2-phenylethyl)-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-methyl-5'-(2-phenylethyl)-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: 164269199
• PubChem CID: 16404976

理论计算性质

• Acid pKa: 11.6753025
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5127119
• LogD (pH = 7.4): 2.1283863
• Log P: 2.4671776
• 摩尔折射率: 120.2687 cm^3
• 极化性: 46.294823 Å^3
• 极化表面积: 98.74 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds