5-{2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 792620
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ccccc1)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C21H24N4O4/c1-23-19(27)16(10-22-21(23)29)9-18(26)24-12-15-7-8-17(13-24)25(20(15)28)11-14-5-3-2-4-6-14/h2-6,10,15,17H,7-9,11-13H2,1H3,(H,22,29)/t15-,17+/m0/s1
• InChIKey: SDILDDYJOMVYFI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[(1S*,5R*)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.010810869
• LogD (pH = 7.4): 0.010516555
• Log P: 0.010814839
• 摩尔折射率: 105.2624 cm^3
• 极化性: 40.40866 Å^3
• 极化表面积: 90.03 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: 1.24
• LOG S: -3.15
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4