1-ethyl-4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 514986
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C1(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H26FN3O2/c1-2-22-14-16(12-18(22)24)19(25)23-9-5-8-21(10-11-23)13-15-6-3-4-7-17(15)20/h3-4,6-7,16H,2,5,8-14H2,1H3
• InChIKey: AIDBSSWDFDBSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8315704
• LogD (pH = 7.4): 0.61064166
• Log P: 0.7941906
• 摩尔折射率: 95.3492 cm^3
• 极化性: 36.42685 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: 1.3
• LOG S: -2.84
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4