(3'aS,6'aR)-3'-(1-hydroxyethyl)-5,7-dimethyl-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: 211389
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)C(O)C)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)C(O)C)C(=O)N2
• InChI: InChI=1S/C25H27N3O4/c1-13-11-14(2)20-17(12-13)25(24(32)26-20)19-18(21(27-25)15(3)29)22(30)28(23(19)31)10-9-16-7-5-4-6-8-16/h4-8,11-12,15,18-19,21,27,29H,9-10H2,1-3H3,(H,26,32)/t15?,18-,19-,21?,25?/m0/s1
• InChIKey: RPQFRVHPUSVADI-DGJVZXHGSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-(1-hydroxyethyl)-5,7-dimethyl-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)-3'-(1-hydroxyethyl)-5,7-dimethyl-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: 164267299
• PubChem CID: 16403836

理论计算性质

• Acid pKa: 12.836199
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.26653227
• LogD (pH = 7.4): 1.939582
• Log P: 2.3765543
• 摩尔折射率: 120.5051 cm^3
• 极化性: 46.149487 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