2-{4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyrimidin-5-yl}acetic acid

• ChemBase编号: 853948
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(c2c(CC(=O)O)cncn2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: OC(=O)Cc1cncnc1N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C16H23N3O2/c1-15(2)5-12-6-16(3,8-15)9-19(12)14-11(4-13(20)21)7-17-10-18-14/h7,10,12H,4-6,8-9H2,1-3H3,(H,20,21)/t12-,16-/m1/s1
• InChIKey: CEXVTLTXVRKRNC-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyrimidin-5-yl}acetic acid
• IUPAC传统名: {4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyrimidin-5-yl}acetic acid
• 别名: {4-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]pyrimidin-5-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9860334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1305184
• LogD (pH = 7.4): -0.4460621
• Log P: 1.3994374
• 摩尔折射率: 81.347 cm^3
• 极化性: 30.836025 Å^3
• 极化表面积: 66.32 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: 2.45
• LOG S: -3.15
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3