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

• ChemBase ID: 346937
• Molecular Formular: C20H24FN5O
• Molecular Mass: 369.4358632
• Monoisotopic Mass: 369.19648863
• SMILES: N1(C(=O)c2cnc(nc2)NC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O/c1-22-20-23-8-16(9-24-20)19(27)26-12-15-4-7-18(26)13-25(11-15)10-14-2-5-17(21)6-3-14/h2-3,5-6,8-9,15,18H,4,7,10-13H2,1H3,(H,22,23,24)/t15-,18+/m0/s1
• InChIKey: AFUIKXAWGQUEGH-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.81454
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44866362
• LogD (pH = 7.4): 1.2710112
• Log P: 1.7836728
• Molar Refractivity: 104.4344 cm^3
• Polarizability: 38.424828 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.47
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4