1-methyl-5-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 465366
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cn(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H24N4O4/c1-11(2)6-7-22-13-5-4-12(16(22)24)8-21(9-13)17(25)14-10-20(3)18(26)19-15(14)23/h6,10,12-13H,4-5,7-9H2,1-3H3,(H,19,23,26)/t12-,13+/m0/s1
• InChIKey: QFUWBLMKTDXNLD-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2851905
• LogD (pH = 7.4): -0.29629064
• Log P: -0.2850465
• 摩尔折射率: 95.2188 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.76
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3