(1R)-1-[(4-methoxyphenyl)methyl]-2-(1H-1,2,3-triazole-5-carbonyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

• ChemBase ID: 446041
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)c2[nH]nnc2)[C@@H](C2=C(CC1)CCCC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1C2=C(CCCC2)CCN1C(=O)c1cnn[nH]1
• InChI: InChI=1S/C20H24N4O2/c1-26-16-8-6-14(7-9-16)12-19-17-5-3-2-4-15(17)10-11-24(19)20(25)18-13-21-23-22-18/h6-9,13,19H,2-5,10-12H2,1H3,(H,21,22,23)/t19-/m1/s1
• InChIKey: VZQZBCVKSORGHG-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(4-methoxyphenyl)methyl]-2-(1H-1,2,3-triazole-5-carbonyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline
• IUPAC Traditional name: (1R)-1-[(4-methoxyphenyl)methyl]-2-(3H-1,2,3-triazole-4-carbonyl)-3,4,5,6,7,8-hexahydro-1H-isoquinoline
• Synonyms: (1R)-1-(4-methoxybenzyl)-2-(1H-1,2,3-triazol-5-ylcarbonyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1231046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4960027
• LogD (pH = 7.4): 1.4521071
• Log P: 2.5862637
• Molar Refractivity: 101.4211 cm^3
• Polarizability: 37.933033 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -4.18
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4