(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 580304
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)c2c(c(OC)ccc2)C)[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1cccc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-15-19(6-3-7-20(15)28-2)22(27)25-13-16-8-9-18(25)14-24(12-16)21(26)17-5-4-10-23-11-17/h3-7,10-11,16,18H,8-9,12-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: ZEZPPGSCVYYCCK-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-methoxy-2-methylbenzoyl)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9026518
• LogD (pH = 7.4): 1.9075278
• Log P: 1.9075904
• Molar Refractivity: 107.0905 cm^3
• Polarizability: 40.416054 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.91
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3