5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase编号: 721080
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)c(nc(nc1)c1sccc1)O
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C17H20N4O2S/c1-20-11-4-5-12(20)10-21(7-6-11)17(23)13-9-18-15(19-16(13)22)14-3-2-8-24-14/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,18,19,22)/t11-,12+/m0/s1
• InChIKey: FEGPPYIOUYBABV-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• 别名: 5-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}-2-(2-thienyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.72265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14594166
• LogD (pH = 7.4): 1.6373549
• Log P: 2.6803555
• 摩尔折射率: 103.9864 cm^3
• 极化性: 35.75696 Å^3
• 极化表面积: 69.56 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: 0.85
• LOG S: -2.44
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2