3-[(3'aS,6'aR)-7-ethyl-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]propanamide

• ChemBase编号: 211984
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCC(=O)N)C(=O)Nc2c1cccc2CC
• Canonical SMILES: CCc1cccc2c1NC(=O)C12NC([C@@H]2[C@H]1C(=O)N(C2=O)CCc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C26H28N4O4/c1-2-16-9-6-10-17-22(16)28-25(34)26(17)21-20(18(29-26)11-12-19(27)31)23(32)30(24(21)33)14-13-15-7-4-3-5-8-15/h3-10,18,20-21,29H,2,11-14H2,1H3,(H2,27,31)(H,28,34)/t18?,20-,21+,26?/m1/s1
• InChIKey: KFXHRMAUVDSABR-FOXWCKEESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-7-ethyl-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]propanamide
• IUPAC传统名: 3-[(3'aS,6'aR)-7-ethyl-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]propanamide

登记号

• PubChem SID: 164267894
• PubChem CID: 16404189

理论计算性质

• Acid pKa: 12.560556
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.65192485
• LogD (pH = 7.4): 1.0807726
• Log P: 1.7779433
• 摩尔折射率: 126.715 cm^3
• 极化性: 48.662827 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 7
• 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