(1R,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 713274
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3c(ccc(c3)OC)F)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)F
• InChI: InChI=1S/C20H23FN4O2/c1-27-17-4-5-18(21)15(8-17)12-24-10-14-2-3-16(24)13-25(11-14)20(26)19-9-22-6-7-23-19/h4-9,14,16H,2-3,10-13H2,1H3/t14-,16-/m1/s1
• InChIKey: XCMJVQCOZKRSSY-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2-fluoro-5-methoxybenzyl)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.08978443
• LogD (pH = 7.4): 1.222808
• Log P: 1.3484533
• Molar Refractivity: 99.4077 cm^3
• Polarizability: 37.97523 Å^3
• Polar Surface Area: 58.56 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: 1.11
• LOG S: -2.85
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4