(1S,5R)-3-acetyl-N-(5-chloro-2-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 708724
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: N1(C(=O)Nc2cc(ccc2C)Cl)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-11-3-5-14(18)7-16(11)19-17(23)21-9-13-4-6-15(21)10-20(8-13)12(2)22/h3,5,7,13,15H,4,6,8-10H2,1-2H3,(H,19,23)/t13-,15+/m0/s1
• InChIKey: QULAEIBAVRCMRA-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-acetyl-N-(5-chloro-2-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-acetyl-N-(5-chloro-2-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-acetyl-N-(5-chloro-2-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0863287
• LogD (pH = 7.4): 2.0863283
• Log P: 2.086329
• Molar Refractivity: 91.3798 cm^3
• Polarizability: 34.487144 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -3.77
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1