3-[4-(dimethylamino)phenyl]-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase ID: 482299
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H33N3O/c1-4-13-23-14-18-7-11-20(23)16-24(15-18)21(25)12-8-17-5-9-19(10-6-17)22(2)3/h5-6,9-10,18,20H,4,7-8,11-16H2,1-3H3/t18-,20-/m1/s1
• InChIKey: GAKOAAOKNNNBPW-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• Synonyms: N,N-dimethyl-4-{3-oxo-3-[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]propyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24703497
• LogD (pH = 7.4): 1.4000444
• Log P: 3.1005523
• Molar Refractivity: 105.1549 cm^3
• Polarizability: 40.381153 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.82
• LOG S: -4.97
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6