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]propanoic acid

• ChemBase编号: 208603
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N1)CCC(=O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H23N3O5/c25-15(26)10-9-14-16-17(19(28)24(18(16)27)11-5-1-2-6-11)21(23-14)12-7-3-4-8-13(12)22-20(21)29/h3-4,7-8,11,14,16-17,23H,1-2,5-6,9-10H2,(H,22,29)(H,25,26)/t14?,16-,17+,21?/m1/s1
• InChIKey: DDGWAHPPTDOPLD-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]propanoic acid
• 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]propanoic acid

登记号

• PubChem SID: 164264513
• PubChem CID: 16402338

理论计算性质

• Acid pKa: 3.6094434
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.504927
• LogD (pH = 7.4): -1.556585
• Log P: -1.503453
• 摩尔折射率: 102.2962 cm^3
• 极化性: 39.6304 Å^3
• 极化表面积: 115.81 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