1-{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: 660681
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H24N4O3/c25-18-8-9-23(20(27)21-18)14-19(26)24-12-16-6-7-17(24)13-22(11-16)10-15-4-2-1-3-5-15/h1-5,8-9,16-17H,6-7,10-14H2,(H,21,25,27)/t16-,17+/m0/s1
• InChIKey: PWUDJROFCXZMBX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{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: 1-{2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{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: 9.789051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4321742
• LogD (pH = 7.4): -0.74479944
• Log P: 0.36215147
• 摩尔折射率: 101.0503 cm^3
• 极化性: 38.849022 Å^3
• 极化表面积: 72.96 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: 0.8
• LOG S: -2.57
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4