(1S,5R)-N-(2,4-dichlorophenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 475334
• Molecular Formular: C17H21Cl2N3O2
• Molecular Mass: 370.27354
• Monoisotopic Mass: 369.10108229
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3c(cc(cc3)Cl)Cl)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H21Cl2N3O2/c1-2-7-22-13-5-3-11(16(22)23)9-21(10-13)17(24)20-15-6-4-12(18)8-14(15)19/h4,6,8,11,13H,2-3,5,7,9-10H2,1H3,(H,20,24)/t11-,13+/m0/s1
• InChIKey: STITVKFYOPVRGY-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(2,4-dichlorophenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(2,4-dichlorophenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1S*,5R*)-N-(2,4-dichlorophenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.046659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1698518
• LogD (pH = 7.4): 3.169843
• Log P: 3.1698523
• Molar Refractivity: 95.818 cm^3
• Polarizability: 36.492756 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: 2
• H Donor: 1
• Log P: 3.11
• LOG S: -4.56
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3