3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 737002
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-15-10-16(2)23-21(26)20(15)22(27)25-13-18-8-9-19(14-25)24(12-18)11-17-6-4-3-5-7-17/h3-7,10,18-19H,8-9,11-14H2,1-2H3,(H,23,26)/t18-,19-/m1/s1
• InChIKey: OZTDHQOOOWYRGK-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.035488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1128864
• LogD (pH = 7.4): 0.62103957
• Log P: 1.8316274
• Molar Refractivity: 108.3204 cm^3
• Polarizability: 41.066654 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.48
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3