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

• ChemBase编号: 417717
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: N1(C(CN(c2c(C#N)ccc(n2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H25FN4O/c1-15(2)20-14-26(22-18(12-24)7-4-16(3)25-22)11-10-21(28)27(20)13-17-5-8-19(23)9-6-17/h4-9,15,20H,10-11,13-14H2,1-3H3
• InChIKey: COIMVYRKZWOURC-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-carbonitrile
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}-6-methylpyridine-3-carbonitrile
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7960095
• LogD (pH = 7.4): 3.8006082
• Log P: 3.800667
• 摩尔折射率: 107.6303 cm^3
• 极化性: 40.47093 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.27
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4