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

• ChemBase编号: 432085
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: [nH]1c(=O)c(c[nH]c1=O)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[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H24N4O3/c25-18(8-16-9-21-20(27)22-19(16)26)24-12-15-6-7-17(24)13-23(11-15)10-14-4-2-1-3-5-14/h1-5,9,15,17H,6-8,10-13H2,(H2,21,22,26,27)/t15-,17+/m0/s1
• InChIKey: GNEWSVHOESAOOW-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.730353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6532807
• LogD (pH = 7.4): -0.9873516
• Log P: 0.14451307
• 摩尔折射率: 100.6925 cm^3
• 极化性: 38.849022 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.55
• LOG S: -3.21
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4