(4aR,6R,8aS)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase ID: 399301
• Molecular Formular: C20H34N4O3
• Molecular Mass: 378.50896
• Monoisotopic Mass: 378.26309097
• SMILES: c1(nnc(o1)CC)CN1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1nnc(o1)CC)N1CCOCC1
• InChI: InChI=1S/C20H34N4O3/c1-3-18-21-22-19(27-18)13-23-7-5-16-12-17(24-8-10-26-11-9-24)4-6-20(16,14-23)15-25-2/h16-17H,3-15H2,1-2H3/t16-,17-,20+/m1/s1
• InChIKey: NOPRSBQOOQQOGB-HLIPFELVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-8a-(methoxymethyl)-6-morpholin-4-yldecahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.7454216
• LogD (pH = 7.4): -0.47604293
• Log P: 0.5645026
• Molar Refractivity: 105.8777 cm^3
• Polarizability: 40.773518 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.85
• LOG S: -1.68
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 6