2-(3-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase编号: 819237
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1cc(CN2C3CCN(CC3)CC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCCC2)c1cccc(c1)CN1CCN2CCC1CC2
• InChI: InChI=1S/C22H28N4O/c27-22-19-6-1-2-7-20(19)23-21(24-22)17-5-3-4-16(14-17)15-26-13-12-25-10-8-18(26)9-11-25/h3-5,14,18H,1-2,6-13,15H2,(H,23,24,27)
• InChIKey: PCFYDNOMDDIXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC传统名: 2-(3-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}phenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• 别名: 2-[3-(1,4-diazabicyclo[3.2.2]non-4-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.875487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5136235
• LogD (pH = 7.4): 0.23975828
• Log P: 1.4608276
• 摩尔折射率: 109.544 cm^3
• 极化性: 41.6143 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 2.71
• LOG S: -4.17
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3