2-(cyclopropylamino)-1-{4-[(2-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 719978
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)CNC2CC2)CC(CN(Cc2c(F)cccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CNC1CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H24FN3O2/c18-16-4-2-1-3-13(16)10-20-7-8-21(12-15(22)11-20)17(23)9-19-14-5-6-14/h1-4,14-15,19,22H,5-12H2
• InChIKey: HGEJZFFZXQRIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylamino)-1-{4-[(2-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclopropylamino)-1-{4-[(2-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-(N-cyclopropylglycyl)-4-(2-fluorobenzyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4169302
• LogD (pH = 7.4): -0.7795626
• Log P: 0.4750386
• 摩尔折射率: 86.4464 cm^3
• 极化性: 33.679367 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.95
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5