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

• ChemBase编号: 725938
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-13(2)5-7-20-9-14-3-4-15(20)11-22(10-14)17(24)12-21-8-6-16(23)19-18(21)25/h5-6,8,14-15H,3-4,7,9-12H2,1-2H3,(H,19,23,25)/t14-,15-/m1/s1
• InChIKey: CTTOKOZNVQODED-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.769458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5971277
• LogD (pH = 7.4): -0.8451605
• Log P: 0.081217855
• 摩尔折射率: 95.5559 cm^3
• 极化性: 36.392532 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: 1.15
• LOG S: -2.71
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4