methyl 4-oxo-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}butanoate

• ChemBase编号: 630271
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)CCC(=O)OC)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H26N4O3/c1-25-17(24)4-3-16(23)22-12-7-15(13-22)14-5-10-21(11-6-14)18-19-8-2-9-20-18/h2,8-9,14-15H,3-7,10-13H2,1H3
• InChIKey: YYMDEVUGBCTOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}butanoate
• IUPAC传统名: methyl 4-oxo-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}butanoate
• 别名: methyl 4-oxo-4-{3-[1-(2-pyrimidinyl)-4-piperidinyl]-1-pyrrolidinyl}butanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77742606
• LogD (pH = 7.4): 0.7796498
• Log P: 0.7796782
• 摩尔折射率: 94.7176 cm^3
• 极化性: 36.014694 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.76
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5