(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 495577
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1cc(nc(n1)N1C[C@H]([C@@](C1)(C)O)C)C1CCC1
• InChI: InChI=1S/C15H23N3O/c1-10-8-18(9-15(10,3)19)14-16-11(2)7-13(17-14)12-5-4-6-12/h7,10,12,19H,4-6,8-9H2,1-3H3/t10-,15+/m1/s1
• InChIKey: CLSONXDVMOFGGA-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-3,4-dimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.286886
• LogD (pH = 7.4): 2.340935
• Log P: 2.3416708
• Molar Refractivity: 76.1936 cm^3
• Polarizability: 28.93951 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -3.52
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2