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

• ChemBase编号: 845044
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-3-6-21-13-5-4-12(16(21)24)8-19(9-13)14(22)10-20-7-11(2)15(23)18-17(20)25/h7,12-13H,3-6,8-10H2,1-2H3,(H,18,23,25)/t12-,13+/m0/s1
• InChIKey: PCAUHLZZGQPFLJ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48068535
• LogD (pH = 7.4): -0.48174515
• Log P: -0.48067153
• 摩尔折射率: 89.7406 cm^3
• 极化性: 34.549824 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: -0.01
• LOG S: -3.04
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4