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

• ChemBase ID: 764791
• Molecular Formular: C21H25FN4O
• Molecular Mass: 368.4478032
• Monoisotopic Mass: 368.20123966
• SMILES: N1(C(=O)c2cc(ncc2)NC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O/c1-23-20-10-17(8-9-24-20)21(27)26-13-16-4-7-19(26)14-25(12-16)11-15-2-5-18(22)6-3-15/h2-3,5-6,8-10,16,19H,4,7,11-14H2,1H3,(H,23,24)/t16-,19+/m0/s1
• InChIKey: XABREOQBEASXRK-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18163177
• LogD (pH = 7.4): 1.9444748
• Log P: 2.4051824
• Molar Refractivity: 105.9807 cm^3
• Polarizability: 39.294876 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.69
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4