7-fluoro-4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylquinoline

• ChemBase ID: 418248
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C21H26FN3O2/c1-14-9-19(18-6-4-16(22)10-20(18)23-14)21(26)25-12-15-3-5-17(13-25)24(11-15)7-8-27-2/h4,6,9-10,15,17H,3,5,7-8,11-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: DPWINYKNGIQRSB-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylquinoline
• IUPAC Traditional name: 7-fluoro-4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylquinoline
• Synonyms: 7-fluoro-4-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.68651265
• LogD (pH = 7.4): 1.0829662
• Log P: 2.0731952
• Molar Refractivity: 102.574 cm^3
• Polarizability: 40.368305 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.62
• LOG S: -3.29
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4