2-[(3'aS,6'aR)-7-chloro-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: 212479
• 分子式: C23H21ClN4O4
• 平均质量: 452.89024
• 单一同位素质量: 452.12513285
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)CC(=O)N)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1Cl
• InChI: InChI=1S/C23H21ClN4O4/c24-14-8-4-7-13-19(14)26-22(32)23(13)18-17(15(27-23)11-16(25)29)20(30)28(21(18)31)10-9-12-5-2-1-3-6-12/h1-8,15,17-18,27H,9-11H2,(H2,25,29)(H,26,32)/t15?,17-,18+,23?/m1/s1
• InChIKey: FOXOTUJWTVHLJC-IBBBCHJRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3'aS,6'aR)-7-chloro-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)-7-chloro-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: 164268389
• PubChem CID: 16404482

理论计算性质

• Acid pKa: 11.537689
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5903938
• LogD (pH = 7.4): 0.91061324
• Log P: 1.1353366
• 摩尔折射率: 117.1226 cm^3
• 极化性: 45.146156 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