6-tert-butyl-2-(3-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 820126
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1c([nH]c(=O)cc1C(C)(C)C)c1cc(CN2C3CCN(CC3)CC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(C)(C)C)c1cccc(c1)CN1CCN2CCC1CC2
• InChI: InChI=1S/C22H30N4O/c1-22(2,3)19-14-20(27)24-21(23-19)17-6-4-5-16(13-17)15-26-12-11-25-9-7-18(26)8-10-25/h4-6,13-14,18H,7-12,15H2,1-3H3,(H,23,24,27)
• InChIKey: AWZWIZGLLICNFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-2-(3-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-tert-butyl-2-(3-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-tert-butyl-2-[3-(1,4-diazabicyclo[3.2.2]non-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• Log P: 2.96
• LOG S: -4.4
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 111.2578 cm^3
• 极化性: 42.34771 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.911809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1485429
• LogD (pH = 7.4): 0.6022856
• Log P: 1.8424807