1-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}cyclopropane-1-carbonitrile

• ChemBase编号: 844234
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O2/c1-14(2)17-12-23(19(26)20(13-22)8-9-20)10-7-18(25)24(17)11-15-3-5-16(21)6-4-15/h3-6,14,17H,7-12H2,1-2H3
• InChIKey: RZICXHMCYFDSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}cyclopropane-1-carbonitrile
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepane-1-carbonyl}cyclopropane-1-carbonitrile
• 别名: 1-{[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-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): 2.3576417
• LogD (pH = 7.4): 2.3576417
• Log P: 2.3576417
• 摩尔折射率: 95.53 cm^3
• 极化性: 36.603706 Å^3
• 极化表面积: 64.41 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: 1.47
• LOG S: -3.33
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4