5-{2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 359828
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1[C@@H]2CN(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H]1CN(C2)Cc1ccccc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C22H28N4O2/c1-15-20(22(28)24-16(2)23-15)10-21(27)26-13-18-8-9-19(26)14-25(12-18)11-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3,(H,23,24,28)/t18-,19+/m1/s1
• InChIKey: PGFUICPNKFWVIR-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(1R*,5S*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.363345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1005225
• LogD (pH = 7.4): -0.43516514
• Log P: 0.6054593
• 摩尔折射率: 109.892 cm^3
• 极化性: 42.03366 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.75
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4