(1S,5R)-3-benzyl-6-(6-methylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 553846
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1(C(=O)c2cnc(cc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O/c1-16-7-9-19(11-22-16)21(25)24-14-18-8-10-20(24)15-23(13-18)12-17-5-3-2-4-6-17/h2-7,9,11,18,20H,8,10,12-15H2,1H3/t18-,20+/m0/s1
• InChIKey: GICKNPSOJNCERV-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-(6-methylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-(6-methylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-[(6-methylpyridin-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4453612
• LogD (pH = 7.4): 1.3405893
• Log P: 2.3266149
• Molar Refractivity: 99.8485 cm^3
• Polarizability: 38.430332 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.29
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3