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

• ChemBase编号: 550882
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: C1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O/c1-15(2)18-13-24(19(25)20(14-22)8-9-20)11-3-10-23(18)12-16-4-6-17(21)7-5-16/h4-7,15,18H,3,8-13H2,1-2H3
• InChIKey: IAQRUEMHVVXTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}cyclopropane-1-carbonitrile
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}cyclopropane-1-carbonitrile
• 别名: 1-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}cyclopropanecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65495473
• LogD (pH = 7.4): 2.4138203
• Log P: 3.0808403
• 摩尔折射率: 96.0149 cm^3
• 极化性: 36.883804 Å^3
• 极化表面积: 47.34 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: 2.23
• LOG S: -3.87
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4