(1R,3S,5S)-3-(4-methoxyphenyl)-8-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-8-azabicyclo[3.2.1]octane

• ChemBase ID: 748207
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2ccc(cc2)OC)(CC1)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C22H27N3O2/c1-27-20-7-3-16(4-8-20)17-13-18-5-6-19(14-17)25(18)21(26)22(9-10-22)15-24-12-2-11-23-24/h2-4,7-8,11-12,17-19H,5-6,9-10,13-15H2,1H3/t17-,18+,19-
• InChIKey: DEUCCKUGUWJUSO-REPLKXPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-3-(4-methoxyphenyl)-8-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3S,5S)-3-(4-methoxyphenyl)-8-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-8-azabicyclo[3.2.1]octane
• Synonyms: (3-endo)-3-(4-methoxyphenyl)-8-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0305018
• LogD (pH = 7.4): 3.030634
• Log P: 3.0306356
• Molar Refractivity: 114.7645 cm^3
• Polarizability: 40.36659 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -4.32
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5