(3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 500401
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: N1(c2c(c(ncn2)C)C)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)c1ncnc(c1C)C
• InChI: InChI=1S/C15H24N4O/c1-11-12(2)16-10-17-15(11)19-8-13(14(20)9-19)18-6-4-3-5-7-18/h10,13-14,20H,3-9H2,1-2H3/t13-,14-/m0/s1
• InChIKey: WZCMDOMKFUNIHZ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(5,6-dimethylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5431651
• LogD (pH = 7.4): 0.4552088
• Log P: 1.5239463
• Molar Refractivity: 80.9219 cm^3
• Polarizability: 30.466152 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -1.09
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2