(1S,5R)-6-[(2-phenylpyrimidin-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 830408
• Molecular Formular: C24H27N5
• Molecular Mass: 385.50468
• Monoisotopic Mass: 385.22664589
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cnc(nc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C24H27N5/c1-2-6-22(7-3-1)24-26-12-21(13-27-24)17-29-16-20-8-9-23(29)18-28(15-20)14-19-5-4-10-25-11-19/h1-7,10-13,20,23H,8-9,14-18H2/t20-,23+/m0/s1
• InChIKey: YHEVCQZUDJOQRK-NZQKXSOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(2-phenylpyrimidin-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(2-phenylpyrimidin-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(2-phenylpyrimidin-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.16795924
• LogD (pH = 7.4): 2.236192
• Log P: 3.217067
• Molar Refractivity: 127.0033 cm^3
• Polarizability: 45.728016 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.17
• LOG S: -1.56
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5