(3'aS,6'aR)-7-ethyl-3'-(1-hydroxyethyl)-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: 212656
• 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(N1)C(O)C)C(=O)Nc1c2cccc1CC
• Canonical SMILES: CCc1cccc2c1NC(=O)C12NC([C@@H]2[C@H]1C(=O)N(C2=O)CCc1ccccc1)C(O)C
• InChI: InChI=1S/C25H27N3O4/c1-3-16-10-7-11-17-21(16)26-24(32)25(17)19-18(20(27-25)14(2)29)22(30)28(23(19)31)13-12-15-8-5-4-6-9-15/h4-11,14,18-20,27,29H,3,12-13H2,1-2H3,(H,26,32)/t14?,18-,19-,20?,25?/m0/s1
• InChIKey: TYWOLZGGOZTIIF-AUFBNMHPSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-7-ethyl-3'-(1-hydroxyethyl)-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-ethyl-3'-(1-hydroxyethyl)-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: 164268566
• PubChem CID: 16404583

理论计算性质

• Acid pKa: 12.55719
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.22496355
• LogD (pH = 7.4): 1.8892349
• Log P: 2.3077016
• 摩尔折射率: 120.0649 cm^3
• 极化性: 46.22524 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5
• 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