2-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidine-1-carboxamide

• ChemBase编号: 609383
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: N1(C(C(=O)N2CCN(Cc3ccc(F)cc3)CCC2)CCC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C18H25FN4O2/c19-15-6-4-14(5-7-15)13-21-8-2-9-22(12-11-21)17(24)16-3-1-10-23(16)18(20)25/h4-7,16H,1-3,8-13H2,(H2,20,25)
• InChIKey: HCIICZHSNXVCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidine-1-carboxamide
• 别名: 2-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.874328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1826608
• LogD (pH = 7.4): 0.34993055
• Log P: 0.5939192
• 摩尔折射率: 93.667 cm^3
• 极化性: 35.74341 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.9
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3