N-(4-chloro-2-fluorophenyl)-2-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}acetamide

• ChemBase编号: 373766
• 分子式: C19H25ClFN3O2
• 平均质量: 381.8721032
• 单一同位素质量: 381.16193296
• SMILES: N1(C(=O)CC(C1)CN(CC(=O)Nc1c(cc(cc1)Cl)F)C)C1CCCC1
• Canonical SMILES: CN(CC(=O)Nc1ccc(cc1F)Cl)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H25ClFN3O2/c1-23(12-18(25)22-17-7-6-14(20)9-16(17)21)10-13-8-19(26)24(11-13)15-4-2-3-5-15/h6-7,9,13,15H,2-5,8,10-12H2,1H3,(H,22,25)
• InChIKey: PSZUVGZRLULQOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.543139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35121143
• LogD (pH = 7.4): 1.9857483
• Log P: 2.336398
• 摩尔折射率: 100.9792 cm^3
• 极化性: 38.32861 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.48
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6