2-[(3S,3'S,3'aR,6'aS)-2,4',6'-trioxo-5'-(oxolan-2-ylmethyl)-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: 215931
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: [C@]12([C@@H]3[C@@H](C(=O)N(C3=O)CC3OCCC3)[C@@H](N1)CC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)C[C@@H]1N[C@]2([C@@H]3[C@H]1C(=O)N(C3=O)CC1CCCO1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H22N4O5/c21-14(25)8-13-15-16(18(27)24(17(15)26)9-10-4-3-7-29-10)20(23-13)11-5-1-2-6-12(11)22-19(20)28/h1-2,5-6,10,13,15-16,23H,3-4,7-9H2,(H2,21,25)(H,22,28)/t10?,13-,15-,16+,20+/m0/s1
• InChIKey: PKCGZXQZMLKZHO-TVNLEKISSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,3'S,3'aR,6'aS)-2,4',6'-trioxo-5'-(oxolan-2-ylmethyl)-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-[(3S,3'S,3'aR,6'aS)-2,4',6'-trioxo-5'-(oxolan-2-ylmethyl)-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: 164271841
• PubChem CID: 16406438

理论计算性质

• Acid pKa: 12.501042
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9164317
• LogD (pH = 7.4): -1.347041
• Log P: -1.0632533
• 摩尔折射率: 101.2049 cm^3
• 极化性: 39.200634 Å^3
• 极化表面积: 130.83 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