(3'aS,6'aR)-6-chloro-3'-(1-hydroxyethyl)-7-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: 212977
• 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)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: CC(C1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2ccc(c1C)Cl)O
• InChI: InChI=1S/C24H24ClN3O4/c1-12-16(25)9-8-15-19(12)26-23(32)24(15)18-17(20(27-24)13(2)29)21(30)28(22(18)31)11-10-14-6-4-3-5-7-14/h3-9,13,17-18,20,27,29H,10-11H2,1-2H3,(H,26,32)/t13?,17-,18-,20?,24?/m0/s1
• InChIKey: GOLGTBLFHKRDDP-GBUCEBEFSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-6-chloro-3'-(1-hydroxyethyl)-7-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)-6-chloro-3'-(1-hydroxyethyl)-7-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: 164268887
• PubChem CID: 16404782

理论计算性质

• Acid pKa: 12.401885
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.48455846
• LogD (pH = 7.4): 2.112029
• Log P: 2.4671776
• 摩尔折射率: 120.2687 cm^3
• 极化性: 46.282196 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