methyl 2-[4-(4-cyclopentylpyrimidin-2-yl)-3-methyl-2-oxopiperazin-1-yl]acetate

• ChemBase编号: 732020
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(c2nc(C3CCCC3)ccn2)C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H24N4O3/c1-12-16(23)20(11-15(22)24-2)9-10-21(12)17-18-8-7-14(19-17)13-5-3-4-6-13/h7-8,12-13H,3-6,9-11H2,1-2H3
• InChIKey: MIPJLLRMGHZBJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(4-cyclopentylpyrimidin-2-yl)-3-methyl-2-oxopiperazin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-(4-cyclopentylpyrimidin-2-yl)-3-methyl-2-oxopiperazin-1-yl]acetate
• 别名: methyl [4-(4-cyclopentylpyrimidin-2-yl)-3-methyl-2-oxopiperazin-1-yl]acetate

理论计算性质

JChem

• Acid pKa: 19.525024
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7696682
• LogD (pH = 7.4): 1.7762934
• Log P: 1.7763785
• 摩尔折射率: 89.3684 cm^3
• 极化性: 34.104702 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.09
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5