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

• ChemBase编号: 521326
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(CN(c2c(C(=O)O)cccn2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1ncccc1C(=O)O)C
• InChI: InChI=1S/C21H24FN3O3/c1-14(2)18-13-24(20-17(21(27)28)4-3-10-23-20)11-9-19(26)25(18)12-15-5-7-16(22)8-6-15/h3-8,10,14,18H,9,11-13H2,1-2H3,(H,27,28)
• InChIKey: SDRYCPANKQJWPN-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}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}pyridine-3-carboxylic acid
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4369993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8039126
• LogD (pH = 7.4): 0.95885265
• Log P: 1.8447213
• 摩尔折射率: 104.5734 cm^3
• 极化性: 39.241802 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: 2.35
• LOG S: -4.02
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5