(4aS,8aS)-2-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 571743
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1C[C@H]2[C@](CC1)(O)CCCC2)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H29N3O2/c1-26-20-7-6-17(13-18(20)15-24-11-4-10-22-24)14-23-12-9-21(25)8-3-2-5-19(21)16-23/h4,6-7,10-11,13,19,25H,2-3,5,8-9,12,14-16H2,1H3/t19-,21-/m0/s1
• InChIKey: ALSODGUBFFITMP-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.622941
• LogD (pH = 7.4): 1.0372049
• Log P: 2.4906294
• Molar Refractivity: 114.6816 cm^3
• Polarizability: 40.108307 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -3.23
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5