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

• ChemBase ID: 541660
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)C2(C#N)CCOCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c22-16-21(8-10-26-11-9-21)20(25)24-14-18-6-7-19(15-24)23(13-18)12-17-4-2-1-3-5-17/h1-5,18-19H,6-15H2/t18-,19-/m1/s1
• InChIKey: ZJWHMIBXLSXGRK-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]oxane-4-carbonitrile
• IUPAC Traditional name: 4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]oxane-4-carbonitrile
• Synonyms: 4-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}tetrahydro-2H-pyran-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8848057
• LogD (pH = 7.4): 0.88894576
• Log P: 1.7854042
• Molar Refractivity: 100.6916 cm^3
• Polarizability: 39.03192 Å^3
• Polar Surface Area: 56.57 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: 1.62
• LOG S: -3.43
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 3