(1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 713563
• Molecular Formular: C21H26FN3O
• Molecular Mass: 355.4490432
• Monoisotopic Mass: 355.20599069
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O/c1-26-21-8-9-23-19(10-21)14-25-13-17-4-7-20(25)15-24(12-17)11-16-2-5-18(22)6-3-16/h2-3,5-6,8-10,17,20H,4,7,11-15H2,1H3/t17-,20+/m0/s1
• InChIKey: QTVGYUZCLJVLOQ-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.08760591
• LogD (pH = 7.4): 2.0373676
• Log P: 2.9051516
• Molar Refractivity: 101.0853 cm^3
• Polarizability: 39.351967 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -2.83
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5