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

• ChemBase编号: 666803
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3c(=O)[nH]c(=O)cc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H24N4O4/c1-12(2)5-8-22-14-4-3-13(17(22)25)9-21(10-14)16(24)11-20-7-6-15(23)19-18(20)26/h5-7,13-14H,3-4,8-11H2,1-2H3,(H,19,23,26)/t13-,14+/m0/s1
• InChIKey: RUGILMQIHIEKNG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-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-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39433086
• LogD (pH = 7.4): -0.39623377
• Log P: -0.39430627
• 摩尔折射率: 95.2291 cm^3
• 极化性: 36.12964 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: 0.28
• LOG S: -3.38
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4