(3'aS,6'aR)-3'-(1-hydroxyethyl)-5-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: 213484
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)C(O)C)C(=O)Nc1c2cc(cc1)C
• Canonical SMILES: Cc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)C(O)C)C(=O)N2
• InChI: InChI=1S/C24H25N3O4/c1-13-8-9-17-16(12-13)24(23(31)25-17)19-18(20(26-24)14(2)28)21(29)27(22(19)30)11-10-15-6-4-3-5-7-15/h3-9,12,14,18-20,26,28H,10-11H2,1-2H3,(H,25,31)/t14?,18-,19-,20?,24?/m0/s1
• InChIKey: ZLFRPPKFEDWYLX-RSWUMYSYSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-(1-hydroxyethyl)-5-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)-3'-(1-hydroxyethyl)-5-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: 164269394
• PubChem CID: 16405075

理论计算性质

• Acid pKa: 12.727596
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.21774836
• LogD (pH = 7.4): 1.4459221
• Log P: 1.863133
• 摩尔折射率: 115.4639 cm^3
• 极化性: 44.38663 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