(1S,4R,7aR)-4-butoxy-1-[(2R)-1-oxobutan-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid

• ChemBase编号: 5737
• 分子式: C17H27NO4
• 平均质量: 309.40058
• 单一同位素质量: 309.19400835
• SMILES: CCCCO[C@@H]1CCC[C@@H]2C1=C(C(=O)O)N[C@@H]2[C@@H](CC)C=O
• Canonical SMILES: CCCCO[C@@H]1CCC[C@@H]2C1=C(N[C@@H]2[C@H](C=O)CC)C(=O)O
• InChI: InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1
• InChIKey: WRBRCIHZCYLBFW-KYEXWDHISA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R,7aR)-4-butoxy-1-[(2R)-1-oxobutan-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid
• IUPAC传统名: (3S,3aR,7R)-7-butoxy-3-[(2R)-1-oxobutan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid
• 别名: (1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID

登记号

• PubChem SID: 160969164; 99444580
• PubChem CID: 46937124

理论计算性质

JChem

• Acid pKa: 4.466975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0160192
• LogD (pH = 7.4): -0.7472578
• Log P: 2.096453
• 摩尔折射率: 84.6308 cm^3
• 极化性: 32.778732 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.45
• LOG S: -3.18
• 溶解度: 2.06e-01 g/l

详细说明

DrugBank - DB08109

Drug information: experimental