2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-N-phenylacetamide

• ChemBase ID: 438388
• Molecular Formular: C23H35N3O3
• Molecular Mass: 401.5423
• Monoisotopic Mass: 401.267842
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)CC(=O)Nc1ccccc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)CC(=O)Nc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C23H35N3O3/c1-28-18-23-9-7-21(26-11-13-29-14-12-26)15-19(23)8-10-25(17-23)16-22(27)24-20-5-3-2-4-6-20/h2-6,19,21H,7-18H2,1H3,(H,24,27)/t19-,21-,23+/m1/s1
• InChIKey: IWQOINXOROKDSZ-LSWJPFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-N-phenylacetamide
• IUPAC Traditional name: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-N-phenylacetamide
• Synonyms: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-N-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5010805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.605728
• LogD (pH = 7.4): 0.74083513
• Log P: 1.874108
• Molar Refractivity: 116.3068 cm^3
• Polarizability: 45.083035 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.72
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6