2-(3-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 440796
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N2O3/c24-9-10-26-20-6-1-3-16(11-20)12-22-13-17-7-8-19(22)15-23(14-17)21(25)18-4-2-5-18/h1,3,6,11,17-19,24H,2,4-5,7-10,12-15H2/t17-,19-/m1/s1
• InChIKey: QSFWMQFQFUUIKR-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(3-{[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57276374
• LogD (pH = 7.4): 1.1955514
• Log P: 1.9353342
• Molar Refractivity: 101.4991 cm^3
• Polarizability: 39.79203 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.33
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6