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

• ChemBase ID: 761549
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H29N3O/c1-20(2)17-8-4-15(5-9-17)7-11-19(23)22-13-16-6-10-18(22)14-21(3)12-16/h4-5,8-9,16,18H,6-7,10-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: DHZZVNCKBBJIBJ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.76
• LOG S: -3.86
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 95.8823 cm^3
• Polarizability: 36.692146 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7732289
• LogD (pH = 7.4): 1.0746703
• Log P: 2.221222