5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 706485
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(=O)c2cnc(C#N)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C22H24N4O2/c1-28-21-8-3-16(4-9-21)12-25-13-17-2-7-20(15-25)26(14-17)22(27)18-5-6-19(10-23)24-11-18/h3-6,8-9,11,17,20H,2,7,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: FHBOGBYWGNBBDD-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.0915132
• LogD (pH = 7.4): 1.6586456
• Log P: 2.2795198
• Molar Refractivity: 107.0698 cm^3
• Polarizability: 41.010986 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -3.39
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 4