(3R,4R)-3-cyclobutyl-1-(3,5-difluoro-4-methoxybenzoyl)-4-methylpyrrolidin-3-ol

• ChemBase ID: 398461
• Molecular Formular: C17H21F2NO3
• Molecular Mass: 325.3503464
• Monoisotopic Mass: 325.14894998
• SMILES: N1(C(=O)c2cc(c(c(c2)F)OC)F)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: COc1c(F)cc(cc1F)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H21F2NO3/c1-10-8-20(9-17(10,22)12-4-3-5-12)16(21)11-6-13(18)15(23-2)14(19)7-11/h6-7,10,12,22H,3-5,8-9H2,1-2H3/t10-,17+/m1/s1
• InChIKey: HHOBQNFZRGSAGR-QGHHPUGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-1-(3,5-difluoro-4-methoxybenzoyl)-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-1-(3,5-difluoro-4-methoxybenzoyl)-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-1-(3,5-difluoro-4-methoxybenzoyl)-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2853088
• LogD (pH = 7.4): 2.2853088
• Log P: 2.2853088
• Molar Refractivity: 81.5337 cm^3
• Polarizability: 30.87449 Å^3
• Polar Surface Area: 49.77 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: 2.24
• LOG S: -3.49
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3