1-cyclopropyl-4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 562789
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3ccc(cc3)F)CCC2)C1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H24FN3O2/c20-15-2-4-16(5-3-15)21-8-1-9-22(11-10-21)19(25)14-12-18(24)23(13-14)17-6-7-17/h2-5,14,17H,1,6-13H2
• InChIKey: LURYRFWDDCYOLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0458546
• LogD (pH = 7.4): 1.0692872
• Log P: 1.0695943
• 摩尔折射率: 93.6977 cm^3
• 极化性: 35.33726 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.62
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3