4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 662424
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: N1(C(=O)CC(C(=O)N2CC(=O)N(Cc3cc(F)ccc3)CC2)C1)C1CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H22FN3O3/c20-15-3-1-2-13(8-15)10-21-6-7-22(12-18(21)25)19(26)14-9-17(24)23(11-14)16-4-5-16/h1-3,8,14,16H,4-7,9-12H2
• InChIKey: JIWPRODYTVUXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416523
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.057264324
• LogD (pH = 7.4): -0.05726427
• Log P: -0.05726427
• 摩尔折射率: 92.6275 cm^3
• 极化性: 35.45066 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.18
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4