(1S,5R)-6-(3-chloro-4-methoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 818355
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: N1(C(=O)c2cc(c(cc2)OC)Cl)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C16H21ClN2O2/c1-18-8-11-3-5-13(10-18)19(9-11)16(20)12-4-6-15(21-2)14(17)7-12/h4,6-7,11,13H,3,5,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: UHSHBCCRRTZUHV-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-chloro-4-methoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3-chloro-4-methoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-chloro-4-methoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7405885
• LogD (pH = 7.4): 1.0106486
• Log P: 2.1348174
• Molar Refractivity: 84.0693 cm^3
• Polarizability: 32.379147 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.42
• LOG S: -3.52
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2