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

• ChemBase编号: 348904
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C17H20N6O3/c1-21-10-13(15(24)20-17(21)26)16(25)23-8-11-2-3-12(23)9-22(7-11)14-6-18-4-5-19-14/h4-6,10-12H,2-3,7-9H2,1H3,(H,20,24,26)/t11-,12+/m0/s1
• InChIKey: BHRDQJFPYOULTA-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976041
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9367768
• LogD (pH = 7.4): -0.947771
• Log P: -0.93652374
• 摩尔折射率: 92.9256 cm^3
• 极化性: 34.917995 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.82
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 2