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

• ChemBase ID: 853948
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyrimidin-5-yl}acetic acid
• IUPAC Traditional name: {4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyrimidin-5-yl}acetic acid
• Synonyms: {4-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]pyrimidin-5-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9860334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1305184
• LogD (pH = 7.4): -0.4460621
• Log P: 1.3994374
• Molar Refractivity: 81.347 cm^3
• Polarizability: 30.836025 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.15
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3