3-{2-amino-4-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-6-methylpyrimidin-5-yl}propanoic acid

• ChemBase编号: 590238
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)nc(nc(c1CCC(=O)O)C)N
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)c1nc(N)nc(c1CCC(=O)O)C
• InChI: InChI=1S/C16H24N4O3/c1-9-12(5-6-13(21)22)15(19-16(17)18-9)20-7-10-3-4-11(8-20)14(10)23-2/h10-11,14H,3-8H2,1-2H3,(H,21,22)(H2,17,18,19)/t10-,11+,14+
• InChIKey: KYLXRFXVZOSSIT-YABSGUDNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-6-methylpyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-amino-4-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-6-methylpyrimidin-5-yl}propanoic acid
• 别名: 3-{2-amino-4-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-6-methylpyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.034633
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8792029
• LogD (pH = 7.4): -1.0049047
• Log P: -0.88925415
• 摩尔折射率: 88.117 cm^3
• 极化性: 32.6382 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.68
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5