2-{[4-(2-cyclobutylacetyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid

• ChemBase编号: 342862
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CC2CCC2)CC(CN(Cc2c(C(=O)O)cccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CC1CCC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H26N2O4/c22-16-12-20(11-15-6-1-2-7-17(15)19(24)25)8-9-21(13-16)18(23)10-14-4-3-5-14/h1-2,6-7,14,16,22H,3-5,8-13H2,(H,24,25)
• InChIKey: DBIHGXLJAAVHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-cyclobutylacetyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(2-cyclobutylacetyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• 别名: 2-{[4-(cyclobutylacetyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.210909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2806678
• LogD (pH = 7.4): -1.4074879
• Log P: -1.2832783
• 摩尔折射率: 94.716 cm^3
• 极化性: 36.663296 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.19
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5