2-[(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]acetamide

• ChemBase编号: 209349
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N1)CC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H22N4O4/c21-14(25)9-13-15-16(18(27)24(17(15)26)10-5-1-2-6-10)20(23-13)11-7-3-4-8-12(11)22-19(20)28/h3-4,7-8,10,13,15-16,23H,1-2,5-6,9H2,(H2,21,25)(H,22,28)/t13?,15-,16+,20?/m1/s1
• InChIKey: DSSCUBXFHQNDJP-KRSSAMQESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(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]acetamide
• IUPAC传统名: 2-[(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]acetamide

登记号

• PubChem SID: 164265259
• PubChem CID: 16402731

理论计算性质

• Acid pKa: 12.501054
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9803051
• LogD (pH = 7.4): -0.41092122
• Log P: -0.12714049
• 摩尔折射率: 99.3634 cm^3
• 极化性: 38.468403 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 3
• 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