3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 528575
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(=O)[nH]c(cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C22H28FN3O2/c1-15(2)20-14-26(22(28)19-10-5-16(3)24-21(19)27)12-4-11-25(20)13-17-6-8-18(23)9-7-17/h5-10,15,20H,4,11-14H2,1-3H3,(H,24,27)
• InChIKey: DLQJEOWCUBTVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-6-methyl-1H-pyridin-2-one
• 别名: 3-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16730566
• LogD (pH = 7.4): 1.6055783
• Log P: 2.5249119
• 摩尔折射率: 110.7132 cm^3
• 极化性: 41.44987 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.752828

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.98
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4