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

• ChemBase编号: 591906
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C22H28FN3O2/c1-16(2)20-15-26(22(28)19-6-4-11-24(3)21(19)27)13-5-12-25(20)14-17-7-9-18(23)10-8-17/h4,6-11,16,20H,5,12-15H2,1-3H3
• InChIKey: OKMQQYQCXOKCQN-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}-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-1-methylpyridin-2-one
• 别名: 3-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14575447
• LogD (pH = 7.4): 1.627289
• Log P: 2.5465152
• 摩尔折射率: 109.7908 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.77
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4