(1S,5R)-N-[2-(2-fluorophenyl)ethyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 777036
• Molecular Formular: C20H24FN5O
• Molecular Mass: 369.4358632
• Monoisotopic Mass: 369.19648863
• SMILES: N1(C(=O)NCCc2c(F)cccc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)NCCc1ccccc1F
• InChI: InChI=1S/C20H24FN5O/c21-18-5-2-1-4-16(18)8-11-24-20(27)26-13-15-6-7-17(26)14-25(12-15)19-22-9-3-10-23-19/h1-5,9-10,15,17H,6-8,11-14H2,(H,24,27)/t15-,17+/m0/s1
• InChIKey: JABRUHAISIECRF-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-[2-(2-fluorophenyl)ethyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-[2-(2-fluorophenyl)ethyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-[2-(2-fluorophenyl)ethyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5244777
• LogD (pH = 7.4): 2.526605
• Log P: 2.5266323
• Molar Refractivity: 102.397 cm^3
• Polarizability: 38.25491 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: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.87
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4