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

• ChemBase ID: 569819
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: N1(C(=O)c2ccc(cc2)CO)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H30N2O2/c27-18-20-8-11-22(12-9-20)24(28)26-16-21-10-13-23(26)17-25(15-21)14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-9,11-12,21,23,27H,4,7,10,13-18H2/t21-,23+/m0/s1
• InChIKey: JYTMAEURJMGDSM-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22666432
• LogD (pH = 7.4): 1.8605138
• Log P: 3.3787973
• Molar Refractivity: 113.5858 cm^3
• Polarizability: 43.62895 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -4.07
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6