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

• ChemBase ID: 495861
• Molecular Formular: C21H25FN4O
• Molecular Mass: 368.4478032
• Monoisotopic Mass: 368.20123966
• SMILES: N1(C(=O)c2cnc(nc2)CC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O/c1-2-20-23-9-17(10-24-20)21(27)26-13-16-5-8-19(26)14-25(12-16)11-15-3-6-18(22)7-4-15/h3-4,6-7,9-10,16,19H,2,5,8,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: IDSIZGFBGVGCIK-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(2-ethyl-5-pyrimidinyl)carbonyl]-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.51355994
• LogD (pH = 7.4): 2.2304535
• Log P: 2.7203007
• Molar Refractivity: 103.5459 cm^3
• Polarizability: 39.03638 Å^3
• Polar Surface Area: 49.33 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: 1.48
• LOG S: -3.15
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4