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

• ChemBase ID: 459630
• Molecular Formular: C21H26FN5O
• Molecular Mass: 383.4624432
• Monoisotopic Mass: 383.2121387
• SMILES: N1(C(=O)c2cnc(nc2)NCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN5O/c1-2-23-21-24-9-17(10-25-21)20(28)27-13-16-5-8-19(27)14-26(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,(H,23,24,25)/t16-,19+/m0/s1
• InChIKey: RKYWOOWZAZGYTC-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.317978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.091474794
• LogD (pH = 7.4): 1.6280966
• Log P: 2.1404808
• Molar Refractivity: 109.183 cm^3
• Polarizability: 40.26086 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -3.03
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5