(1R,3R,5S)-3-(4-methoxyphenyl)-8-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane

• ChemBase ID: 470255
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C[C@H]2CC3)c2ccc(cc2)OC)cc(n[nH]1)C(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C21H27N3O2/c1-13(2)19-12-20(23-22-19)21(25)24-16-6-7-17(24)11-15(10-16)14-4-8-18(26-3)9-5-14/h4-5,8-9,12-13,15-17H,6-7,10-11H2,1-3H3,(H,22,23)/t15-,16+,17-
• InChIKey: JHFVXTOBYBIZNE-BJWYYQGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-3-(4-methoxyphenyl)-8-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3R,5S)-8-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• Synonyms: (3-endo)-8-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.715036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5090394
• LogD (pH = 7.4): 3.5071177
• Log P: 3.5091653
• Molar Refractivity: 102.4178 cm^3
• Polarizability: 38.96344 Å^3
• Polar Surface Area: 58.22 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: 2.55
• LOG S: -3.96
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4