6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 642538
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C16H23N5O3/c22-14-9-12(17-16(24)18-14)15(23)21-7-5-20(6-8-21)13-10-19-3-1-11(13)2-4-19/h9,11,13H,1-8,10H2,(H2,17,18,22,24)
• InChIKey: KVSXPNPTGNJULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.6995125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1533194
• LogD (pH = 7.4): -3.3119783
• Log P: -2.2542639
• 摩尔折射率: 88.9106 cm^3
• 极化性: 33.78479 Å^3
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.59
• LOG S: -1.58
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 2