N-{4-chloro-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}acetamide

• ChemBase ID: 592317
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-11(22)19-12-3-6-16(18)15(9-12)17(23)21-8-7-13-4-5-14(10-21)20(13)2/h3,6,9,13-14H,4-5,7-8,10H2,1-2H3,(H,19,22)/t13-,14+/m0/s1
• InChIKey: GYGHZSLCYCNPEM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-chloro-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-chloro-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}acetamide
• Synonyms: N-(4-chloro-3-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4196403
• LogD (pH = 7.4): 0.30804628
• Log P: 1.5454042
• Molar Refractivity: 92.3945 cm^3
• Polarizability: 34.74675 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.22
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2