1-{2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 774694
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: n1c(N2C[C@@]([C@@H](C2)C)(O)C)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C15H24N4O2/c1-11-9-19(10-15(11,2)21)14-16-6-3-13(17-14)18-7-4-12(20)5-8-18/h3,6,11-12,20-21H,4-5,7-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: QCUHAALHRIHZAZ-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-4-pyrimidinyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.30629
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27127635
• LogD (pH = 7.4): 0.7624453
• Log P: 0.8751264
• Molar Refractivity: 83.4768 cm^3
• Polarizability: 30.874756 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.19
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 2