2-[(3'aS,6'aR)-5-methyl-2,4',6'-trioxo-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]-3'-yl]acetamide

• ChemBase编号: 213224
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C24H24N4O4/c1-13-7-8-16-15(11-13)24(23(32)26-16)20-19(17(27-24)12-18(25)29)21(30)28(22(20)31)10-9-14-5-3-2-4-6-14/h2-8,11,17,19-20,27H,9-10,12H2,1H3,(H2,25,29)(H,26,32)/t17?,19-,20+,24?/m1/s1
• InChIKey: YBZPMIUHTQSGDD-FYGMXOSSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3'aS,6'aR)-5-methyl-2,4',6'-trioxo-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]-3'-yl]acetamide
• IUPAC传统名: 2-[(3'aS,6'aR)-5-methyl-2,4',6'-trioxo-5'-(2-phenylethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

登记号

• PubChem SID: 164269134
• PubChem CID: 16404932

理论计算性质

• Acid pKa: 12.731943
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8294623
• LogD (pH = 7.4): 0.75015396
• Log P: 1.0447134
• 摩尔折射率: 117.359 cm^3
• 极化性: 44.988285 Å^3
• 极化表面积: 121.6 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

• 分类: Derivatives & analogs of Natural Compounds