butyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H,3aH,4H,8bH-indeno[1,2-b]pyrrole-3-carboxylate

• ChemBase编号: 181784
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: [C@]12([C@@](NC(=C1C(=O)OCCCC)C)(c1c(C2=O)cccc1)O)O
• Canonical SMILES: CCCCOC(=O)C1=C(C)N[C@@]2([C@@]1(O)C(=O)c1c2cccc1)O
• InChI: InChI=1S/C17H19NO5/c1-3-4-9-23-15(20)13-10(2)18-17(22)12-8-6-5-7-11(12)14(19)16(13,17)21/h5-8,18,21-22H,3-4,9H2,1-2H3/t16-,17+/m0/s1
• InChIKey: MIQWYWWCDGGBGC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: butyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H,3aH,4H,8bH-indeno[1,2-b]pyrrole-3-carboxylate
• IUPAC传统名: butyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate

登记号

• PubChem SID: 164237694
• PubChem CID: 16395281

理论计算性质

• Acid pKa: 10.472339
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5980967
• LogD (pH = 7.4): 1.5977342
• Log P: 1.5981014
• 摩尔折射率: 83.6296 cm^3
• 极化性: 32.115517 Å^3
• 极化表面积: 95.86 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: Rare Derivatives of Natural Compounds