1-cyclopentyl-4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 626919
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)CC(C(=O)N2CCC(c3cc(ncn3)O)CC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C19H26N4O3/c24-17-10-16(20-12-21-17)13-5-7-22(8-6-13)19(26)14-9-18(25)23(11-14)15-3-1-2-4-15/h10,12-15H,1-9,11H2,(H,20,21,24)
• InChIKey: GYOYMIPURMWGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7862811
• LogD (pH = 7.4): 0.786264
• Log P: 0.7862843
• 摩尔折射率: 96.6157 cm^3
• 极化性: 37.04209 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.83
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3