2-chloro-4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol

• ChemBase ID: 388515
• Molecular Formular: C19H25ClN2O2
• Molecular Mass: 348.867
• Monoisotopic Mass: 348.16045573
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H25ClN2O2/c20-17-8-15(5-7-18(17)23)19(24)22-11-14-4-6-16(12-22)21(10-14)9-13-2-1-3-13/h5,7-8,13-14,16,23H,1-4,6,9-12H2/t14-,16-/m1/s1
• InChIKey: JBVGEPPVVUWANX-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol
• IUPAC Traditional name: 2-chloro-4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol
• Synonyms: 2-chloro-4-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8815928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5885632
• LogD (pH = 7.4): 1.8109363
• Log P: 1.8803873
• Molar Refractivity: 96.13 cm^3
• Polarizability: 37.09775 Å^3
• Polar Surface Area: 43.78 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: 3.0
• LOG S: -3.73
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3