(3R,4R)-1-(1,3-benzoxazol-2-yl)-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase ID: 794785
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1(N2C[C@]([C@@H](C2)C)(C2CCC2)O)nc2c(o1)cccc2
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C16H20N2O2/c1-11-9-18(10-16(11,19)12-5-4-6-12)15-17-13-7-2-3-8-14(13)20-15/h2-3,7-8,11-12,19H,4-6,9-10H2,1H3/t11-,16+/m1/s1
• InChIKey: SXZRDQPVQOIIJL-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(1,3-benzoxazol-2-yl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(1,3-benzoxazol-2-yl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-(1,3-benzoxazol-2-yl)-3-cyclobutyl-4-methylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9984941
• LogD (pH = 7.4): 2.9984972
• Log P: 2.9984972
• Molar Refractivity: 76.3329 cm^3
• Polarizability: 30.69403 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.69
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 2