4-amino-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}butan-1-one

• ChemBase编号: 527578
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(C(CN(C(=O)CCCN)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NCCCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H30FN3O/c1-15(2)18-14-23(19(24)5-3-10-21)12-4-11-22(18)13-16-6-8-17(20)9-7-16/h6-9,15,18H,3-5,10-14,21H2,1-2H3
• InChIKey: VGUVPIIXIRPHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}butan-1-one
• IUPAC传统名: 4-amino-1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}butan-1-one
• 别名: 4-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-4-oxobutan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.599223
• LogD (pH = 7.4): -1.2655634
• Log P: 2.0969324
• 摩尔折射率: 96.2323 cm^3
• 极化性: 37.446808 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.83
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6