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

• ChemBase编号: 541986
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3c(=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)CCn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H26N4O4/c1-13(2)5-10-23-15-4-3-14(18(23)26)11-22(12-15)17(25)7-9-21-8-6-16(24)20-19(21)27/h5-6,8,14-15H,3-4,7,9-12H2,1-2H3,(H,20,24,27)/t14-,15+/m0/s1
• InChIKey: WZLMZNPHIRDJBE-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15731747
• LogD (pH = 7.4): -0.15915485
• Log P: -0.15729353
• 摩尔折射率: 99.9285 cm^3
• 极化性: 37.959927 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5
• 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: -3.48
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5