4-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]propoxy}benzamide

• ChemBase ID: 783623
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: [C@]1([C@@H](CN(C1)CCCOc1ccc(C(=O)N)cc1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H28N2O3/c1-14-12-21(13-19(14,23)16-4-2-5-16)10-3-11-24-17-8-6-15(7-9-17)18(20)22/h6-9,14,16,23H,2-5,10-13H2,1H3,(H2,20,22)/t14-,19+/m1/s1
• InChIKey: GQNYADVNIXTLHC-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]propoxy}benzamide
• IUPAC Traditional name: 4-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]propoxy}benzamide
• Synonyms: 4-{3-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]propoxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.869718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.793688
• LogD (pH = 7.4): -0.6597083
• Log P: 1.6311572
• Molar Refractivity: 94.192 cm^3
• Polarizability: 36.623554 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.51
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 7