(3S,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 716041
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C14H19N3O3/c1-14(20)4-5-17(8-11(14)18)13(19)10-6-15-12(16-7-10)9-2-3-9/h6-7,9,11,18,20H,2-5,8H2,1H3/t11-,14+/m0/s1
• InChIKey: RYILLSNISITRRT-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6892392
• LogD (pH = 7.4): -0.68923295
• Log P: -0.68923247
• Molar Refractivity: 73.0773 cm^3
• Polarizability: 27.721691 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.54
• LOG S: -1.22
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 2