(3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-[(2-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: 207868
• 分子式: C24H25N3O5
• 平均质量: 435.4724
• 单一同位素质量: 435.17942092
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3c(OC)cccc3)C(N1)C(O)C)C(=O)Nc1c2cccc1C
• Canonical SMILES: COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(O)C)C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C24H25N3O5/c1-12-7-6-9-15-19(12)25-23(31)24(15)18-17(20(26-24)13(2)28)21(29)27(22(18)30)11-14-8-4-5-10-16(14)32-3/h4-10,13,17-18,20,26,28H,11H2,1-3H3,(H,25,31)/t13?,17-,18-,20?,24?/m0/s1
• InChIKey: PPCAFGJIMNCBIO-GBUCEBEFSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-[(2-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)-3'-(1-hydroxyethyl)-5'-[(2-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: 164263778
• PubChem CID: 16401959

理论计算性质

• Acid pKa: 12.60199
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.67226774
• LogD (pH = 7.4): 0.9940881
• Log P: 1.4168005
• 摩尔折射率: 117.1721 cm^3
• 极化性: 45.081215 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

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