3-[(3'aS,6'aR)-5'-cyclopentyl-2,4',6'-trioxo-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: 208048
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N1)CCC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H24N4O4/c22-15(26)10-9-14-16-17(19(28)25(18(16)27)11-5-1-2-6-11)21(24-14)12-7-3-4-8-13(12)23-20(21)29/h3-4,7-8,11,14,16-17,24H,1-2,5-6,9-10H2,(H2,22,26)(H,23,29)/t14?,16-,17+,21?/m1/s1
• InChIKey: HSQVISLGEAFQOG-ARMXKFQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-5'-cyclopentyl-2,4',6'-trioxo-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)-5'-cyclopentyl-2,4',6'-trioxo-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: 164263958
• PubChem CID: 16402054

理论计算性质

• Acid pKa: 12.501483
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.247199
• LogD (pH = 7.4): -0.51586026
• Log P: 0.16152072
• 摩尔折射率: 104.1184 cm^3
• 极化性: 40.300472 Å^3
• 极化表面积: 121.6 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