1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 455219
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)C(=O)CCn1ncnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCn1ncnc1
• InChI: InChI=1S/C19H24N4O2/c1-25-18-6-2-14(3-7-18)15-10-16-4-5-17(11-15)23(16)19(24)8-9-22-13-20-12-21-22/h2-3,6-7,12-13,15-17H,4-5,8-11H2,1H3/t15-,16+,17-
• InChIKey: VOMUAVLXWMKYJI-BJWYYQGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: (3-endo)-3-(4-methoxyphenyl)-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7085983
• LogD (pH = 7.4): 1.7088382
• Log P: 1.7088413
• Molar Refractivity: 106.6653 cm^3
• Polarizability: 36.537346 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -3.25
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5