(3'aS,6'aR)-6-chloro-3'-(hydroxymethyl)-7-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: 212522
• 分子式: C23H22ClN3O4
• 平均质量: 439.89148
• 单一同位素质量: 439.12988388
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CO)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: OCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C23H22ClN3O4/c1-12-15(24)8-7-14-19(12)25-22(31)23(14)18-17(16(11-28)26-23)20(29)27(21(18)30)10-9-13-5-3-2-4-6-13/h2-8,16-18,26,28H,9-11H2,1H3,(H,25,31)/t16?,17-,18+,23?/m1/s1
• InChIKey: LPHFXVHCLFLXOK-VQFNIZELSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-6-chloro-3'-(hydroxymethyl)-7-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)-6-chloro-3'-(hydroxymethyl)-7-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: 164268432
• PubChem CID: 16404508

理论计算性质

• Acid pKa: 12.402481
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.23198393
• LogD (pH = 7.4): 1.7839189
• Log P: 2.0506027
• 摩尔折射率: 115.8499 cm^3
• 极化性: 44.448082 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

• 分类: Derivatives & analogs of Natural Compounds