5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 618652
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H18N4O4/c1-8(19)17-5-9-2-3-10(7-17)18(6-9)13(21)11-4-15-14(22)16-12(11)20/h4,9-10H,2-3,5-7H2,1H3,(H2,15,16,20,22)/t9-,10+/m0/s1
• InChIKey: DPUQINHSWCBHSR-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -1.5
• LOG S: -1.46
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.983683
• LogD (pH = 7.4): -1.9948444
• Log P: -1.9835383
• 摩尔折射率: 75.8019 cm^3
• 极化性: 29.076242 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 8.973696
• 质子受体: 4
• 质子供体: 2