2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 381337
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: c1(N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)c(C(=O)O)ccc(n1)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1nc(C)ccc1C(=O)O)C
• InChI: InChI=1S/C22H26FN3O3/c1-14(2)19-13-25(21-18(22(28)29)9-4-15(3)24-21)11-10-20(27)26(19)12-16-5-7-17(23)8-6-16/h4-9,14,19H,10-13H2,1-3H3,(H,28,29)
• InChIKey: CMLOVEXDJONSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxylic acid
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.65055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4766601
• LogD (pH = 7.4): 1.0833101
• Log P: 1.4832271
• 摩尔折射率: 109.1649 cm^3
• 极化性: 41.001225 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.51
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5