5-[2-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-2-oxoethyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 725769
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CN2CCC1CC2)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H27N5O2/c1-13-19-11-15(18(25)20-13)10-17(24)23-8-6-22(7-9-23)16-12-21-4-2-14(16)3-5-21/h11,14,16H,2-10,12H2,1H3,(H,19,20,25)
• InChIKey: NCKAQTPEYDWLMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-2-oxoethyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-2-oxoethyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.982913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9745383
• LogD (pH = 7.4): -3.0520985
• Log P: -1.7769436
• 摩尔折射率: 95.6092 cm^3
• 极化性: 36.937744 Å^3
• 极化表面积: 68.25 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: -0.68
• LOG S: -2.45
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3