1-{1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 715455
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(cc(N2CCOCC2)ncn1)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H25N5O2/c23-17-2-1-5-22(17)14-3-6-20(7-4-14)15-12-16(19-13-18-15)21-8-10-24-11-9-21/h12-14H,1-11H2
• InChIKey: VJLDEKWDSYXYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5738998
• LogD (pH = 7.4): 0.6067124
• Log P: 0.71694124
• 摩尔折射率: 93.8986 cm^3
• 极化性: 34.49905 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.87
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3