3-methyl-3-phenyl-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one

• ChemBase ID: 519517
• Molecular Formular: C21H32N2O
• Molecular Mass: 328.49158
• Monoisotopic Mass: 328.25146365
• SMILES: N1(C(=O)CC(c2ccccc2)(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C21H32N2O/c1-4-12-22-14-17-10-11-19(22)16-23(15-17)20(24)13-21(2,3)18-8-6-5-7-9-18/h5-9,17,19H,4,10-16H2,1-3H3/t17-,19-/m1/s1
• InChIKey: YWASVWZJVJDPAJ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenyl-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one
• IUPAC Traditional name: 3-methyl-3-phenyl-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one
• Synonyms: (1R*,5R*)-3-(3-methyl-3-phenylbutanoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33383724
• LogD (pH = 7.4): 1.88051
• Log P: 3.5795746
• Molar Refractivity: 99.75 cm^3
• Polarizability: 39.25409 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.41
• LOG S: -5.36
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5