{4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methanol

• ChemBase ID: 361846
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(C(=O)c2ccc(cc2)CO)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H28N2O2/c23-14-16-4-7-18(8-5-16)20(24)22-12-17-6-9-19(13-22)21(11-17)10-15-2-1-3-15/h4-5,7-8,15,17,19,23H,1-3,6,9-14H2/t17-,19-/m1/s1
• InChIKey: ZQPQWXHRHZZAHB-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1687139
• LogD (pH = 7.4): 0.27864015
• Log P: 2.1462402
• Molar Refractivity: 96.1602 cm^3
• Polarizability: 37.05259 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.81
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4