methyl N-{2-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}carbamate

• ChemBase ID: 731913
• Molecular Formular: C18H23FN2O3
• Molecular Mass: 334.3852232
• Monoisotopic Mass: 334.16927083
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)C(=O)CNC(=O)OC
• Canonical SMILES: COC(=O)NCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C18H23FN2O3/c1-11-7-12(3-6-16(11)19)13-8-14-4-5-15(9-13)21(14)17(22)10-20-18(23)24-2/h3,6-7,13-15H,4-5,8-10H2,1-2H3,(H,20,23)/t13-,14+,15-
• InChIKey: NUBFJPJJDNCWKS-QDMKHBRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{2-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}carbamate
• IUPAC Traditional name: methyl N-{2-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}carbamate
• Synonyms: methyl {2-[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-2-oxoethyl}carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.425024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3837159
• LogD (pH = 7.4): 2.3837154
• Log P: 2.3837159
• Molar Refractivity: 87.611 cm^3
• Polarizability: 33.71648 Å^3
• Polar Surface Area: 58.64 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: 3.01
• LOG S: -4.21
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4