3-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 376283
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N4O2/c1-20-13-6-7-14(20)10-21(9-8-13)17(23)11-22-12-19-16-5-3-2-4-15(16)18(22)24/h2-5,12-14H,6-11H2,1H3/t13-,14+/m0/s1
• InChIKey: QKUXCMIVOMLVJX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}quinazolin-4-one
• 别名: 3-{2-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-2-oxoethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.223295
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6474109
• LogD (pH = 7.4): -1.007611
• Log P: 0.49922162
• 摩尔折射率: 93.2932 cm^3
• 极化性: 34.68327 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.47
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2