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

• ChemBase编号: 530146
• 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)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H24N4O4/c1-20-10-14(15(23)19-18(20)26)17(25)21-8-12-5-6-13(9-21)22(16(12)24)7-11-3-2-4-11/h10-13H,2-9H2,1H3,(H,19,23,26)/t12-,13+/m0/s1
• InChIKey: ZWZVMIDTHZGIHU-QWHCGFSZSA-N

名称和登记号

名称

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

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): -0.42129093
• LogD (pH = 7.4): -0.43239078
• Log P: -0.42114663
• 摩尔折射率: 92.6436 cm^3
• 极化性: 35.66611 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: -0.92
• LOG S: -2.35
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3