(3R,4R)-1-(1-benzoylpiperidin-4-yl)-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase ID: 750341
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H30N2O2/c1-16-14-23(15-21(16,25)18-8-5-9-18)19-10-12-22(13-11-19)20(24)17-6-3-2-4-7-17/h2-4,6-7,16,18-19,25H,5,8-15H2,1H3/t16-,21+/m1/s1
• InChIKey: QQLZAGLMIFPWOU-IERDGZPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(1-benzoylpiperidin-4-yl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(1-benzoylpiperidin-4-yl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-(1-benzoyl-4-piperidinyl)-3-cyclobutyl-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2830642
• LogD (pH = 7.4): -0.44514507
• Log P: 2.1843824
• Molar Refractivity: 100.0888 cm^3
• Polarizability: 38.901836 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.39
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3