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

• ChemBase编号: 329501
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)[C@H](Cc1nc[nH]c1)N
• InChI: InChI=1S/C18H24FN5O/c19-15-4-2-14(3-5-15)12-23-6-1-7-24(9-8-23)18(25)17(20)10-16-11-21-13-22-16/h2-5,11,13,17H,1,6-10,12,20H2,(H,21,22)/t17-/m0/s1
• InChIKey: PAZYKXWVIFWGBM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(1H-imidazol-4-yl)propan-1-one
• 别名: (2S)-1-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-3-(1H-imidazol-4-yl)-1-oxo-2-propanamine

理论计算性质

JChem

• Acid pKa: 13.092111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8038905
• LogD (pH = 7.4): -0.35354856
• Log P: 0.40363234
• 摩尔折射率: 94.8534 cm^3
• 极化性: 36.503952 Å^3
• 极化表面积: 78.25 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: 0.66
• LOG S: -2.28
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5