N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 776567
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: N1(C(=O)CC(NC(=O)CN2CCN(CCC2)C)C1)CCc1ccc(F)cc1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN4O2/c1-23-8-2-9-24(12-11-23)15-19(26)22-18-13-20(27)25(14-18)10-7-16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3,(H,22,26)
• InChIKey: SIKSIBZJKXZDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.090842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6018622
• LogD (pH = 7.4): -0.86239356
• Log P: 0.39144948
• 摩尔折射率: 103.3919 cm^3
• 极化性: 39.79408 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.98
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6