5-tert-butyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 377574
• Molecular Formular: C11H19FN4O
• Molecular Mass: 242.2931632
• Monoisotopic Mass: 242.15428947
• SMILES: o1c(nnc1NC[C@H]1NC[C@H](C1)F)C(C)(C)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C11H19FN4O/c1-11(2,3)9-15-16-10(17-9)14-6-8-4-7(12)5-13-8/h7-8,13H,4-6H2,1-3H3,(H,14,16)/t7-,8-/m0/s1
• InChIKey: RXFSXIOHGKGXTH-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-tert-butyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.359675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0262196
• LogD (pH = 7.4): -0.416556
• Log P: 0.8788701
• Molar Refractivity: 64.3552 cm^3
• Polarizability: 23.645649 Å^3
• Polar Surface Area: 62.98 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -1.02
• Polar Surface Area: 62.98 Å^2