4-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 504354
• Molecular Formular: C19H27NO2
• Molecular Mass: 301.42318
• Monoisotopic Mass: 301.20417911
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H27NO2/c1-19(2,22)10-9-14-5-3-7-16(11-14)18(21)20-13-15-6-4-8-17(20)12-15/h3,5,7,11,15,17,22H,4,6,8-10,12-13H2,1-2H3/t15-,17+/m1/s1
• InChIKey: WTBKDLPBCYSYJY-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-{3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]phenyl}-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1804116
• LogD (pH = 7.4): 3.1804118
• Log P: 3.1804118
• Molar Refractivity: 89.3119 cm^3
• Polarizability: 34.341667 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.21
• LOG S: -3.29
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4