(1R,5R)-6-benzyl-3-(4-methylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 526694
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1(C(=O)c2c(ccnc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccncc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O/c1-16-9-10-22-11-20(16)21(25)24-14-18-7-8-19(15-24)23(13-18)12-17-5-3-2-4-6-17/h2-6,9-11,18-19H,7-8,12-15H2,1H3/t18-,19-/m1/s1
• InChIKey: DOLJVCLLEZBJNO-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-(4-methylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-(4-methylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-benzyl-3-[(4-methylpyridin-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.05466376
• LogD (pH = 7.4): 1.7419599
• Log P: 2.708666
• Molar Refractivity: 100.2982 cm^3
• Polarizability: 38.429405 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