5,6-dimethyl-3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 846899
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-17-13-22(23(28)25-18(17)2)24(29)27-15-20-10-11-21(27)16-26(14-20)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,13,20-21H,6,9-12,14-16H2,1-2H3,(H,25,28)/t20-,21+/m0/s1
• InChIKey: YZUIFOBDQDYQTN-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5,6-dimethyl-3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
• Synonyms: 5,6-dimethyl-3-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.010426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7479028
• LogD (pH = 7.4): 0.7032031
• Log P: 2.4554386
• Molar Refractivity: 117.6764 cm^3
• Polarizability: 44.678726 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.55
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5