(3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-[(4-methoxyphenyl)methyl]-6,7-dimethyl-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: 208410
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N2)C(O)C)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(O)C)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C25H27N3O5/c1-12-5-10-17-20(13(12)2)26-24(32)25(17)19-18(21(27-25)14(3)29)22(30)28(23(19)31)11-15-6-8-16(33-4)9-7-15/h5-10,14,18-19,21,27,29H,11H2,1-4H3,(H,26,32)/t14?,18-,19-,21?,25?/m0/s1
• InChIKey: JBPHKLSPHJFFQO-WQSAJADJSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-[(4-methoxyphenyl)methyl]-6,7-dimethyl-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'-[(4-methoxyphenyl)methyl]-6,7-dimethyl-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: 164264320
• PubChem CID: 16402232

理论计算性质

• Acid pKa: 12.612176
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.1928527
• LogD (pH = 7.4): 1.4841722
• Log P: 1.9302218
• 摩尔折射率: 122.2133 cm^3
• 极化性: 46.841427 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