(4aR,6R,8aS)-2-(1H-imidazol-2-ylmethyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase ID: 673355
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1ncc[nH]1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1ncc[nH]1)N1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-24-15-19-4-2-17(23-8-10-25-11-9-23)12-16(19)3-7-22(14-19)13-18-20-5-6-21-18/h5-6,16-17H,2-4,7-15H2,1H3,(H,20,21)/t16-,17-,19+/m1/s1
• InChIKey: HQMGCSWFPXOOAW-LMMKCTJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-2-(1H-imidazol-2-ylmethyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-2-(1H-imidazol-2-ylmethyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-2-(1H-imidazol-2-ylmethyl)-8a-(methoxymethyl)-6-(4-morpholinyl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618499
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6174634
• LogD (pH = 7.4): -0.44117635
• Log P: 0.6409922
• Molar Refractivity: 98.8393 cm^3
• Polarizability: 38.857643 Å^3
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -0.89
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 5