(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase ID: 386050
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1cn(nc1)C)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cnn(c1)C)N1CCOCC1
• InChI: InChI=1S/C20H34N4O2/c1-22-13-17(12-21-22)14-23-6-4-18-11-19(24-7-9-26-10-8-24)3-5-20(18,15-23)16-25-2/h12-13,18-19H,3-11,14-16H2,1-2H3/t18-,19-,20+/m1/s1
• InChIKey: FSHCDJJTSBTDGK-AQNXPRMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-6-(morpholin-4-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(4-morpholinyl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.2504954
• LogD (pH = 7.4): -0.86225235
• Log P: 1.1141559
• Molar Refractivity: 115.4609 cm^3
• Polarizability: 40.610126 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.0
• LOG S: -0.84
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5