(4aS,8aS)-2-(1-benzyl-1H-pyrazole-4-carbonyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 625653
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H25N3O2/c24-19(22-11-10-20(25)9-5-4-8-18(20)15-22)17-12-21-23(14-17)13-16-6-2-1-3-7-16/h1-3,6-7,12,14,18,25H,4-5,8-11,13,15H2/t18-,20-/m0/s1
• InChIKey: VZSIBIYZFSMYQP-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(1-benzyl-1H-pyrazole-4-carbonyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(1-benzylpyrazole-4-carbonyl)-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0048847
• LogD (pH = 7.4): 2.0048962
• Log P: 2.0048964
• Molar Refractivity: 108.5475 cm^3
• Polarizability: 37.06524 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -2.96
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3