(3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 595734
• Molecular Formular: C17H28F2N4O
• Molecular Mass: 342.4272264
• Monoisotopic Mass: 342.22311798
• SMILES: c1([nH]nc(c1)CN1C[C@H](N2CCC(CC2)(F)F)[C@H](C1)O)C(C)(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)(F)F)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H28F2N4O/c1-16(2,3)15-8-12(20-21-15)9-22-10-13(14(24)11-22)23-6-4-17(18,19)5-7-23/h8,13-14,24H,4-7,9-11H2,1-3H3,(H,20,21)/t13-,14-/m0/s1
• InChIKey: TUUJJUBOXMZBDM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4,4-difluoro-1-piperidinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3284205
• LogD (pH = 7.4): 1.4365658
• Log P: 2.1116316
• Molar Refractivity: 89.5947 cm^3
• Polarizability: 34.499584 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.11
• LOG S: -0.78
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4