[(3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 466797
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-17-12-21(24-22(23-17)18-8-4-2-5-9-18)26-14-19(20(15-26)16-27)13-25-10-6-3-7-11-25/h2,4-5,8-9,12,19-20,27H,3,6-7,10-11,13-16H2,1H3/t19-,20-/m1/s1
• InChIKey: YQHOUMXURMMNCK-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79645306
• LogD (pH = 7.4): 1.3558885
• Log P: 3.330048
• Molar Refractivity: 121.4798 cm^3
• Polarizability: 42.674324 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -3.03
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5