1-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 482527
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: N1(C(CN(C(=O)Cn2c(=O)cccc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C22H28FN3O2/c1-17(2)20-15-25(22(28)16-26-11-4-3-6-21(26)27)13-5-12-24(20)14-18-7-9-19(23)10-8-18/h3-4,6-11,17,20H,5,12-16H2,1-2H3
• InChIKey: IRYKDPCRXXRFAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.279232
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21793811
• LogD (pH = 7.4): 1.5560869
• Log P: 2.4372554
• 摩尔折射率: 109.8011 cm^3
• 极化性: 41.44987 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.29
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5