(4aR,6R,8aS)-8a-(methoxymethyl)-2-(3-methylpyridin-2-yl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase ID: 624415
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(c2ncccc2C)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncccc1C)N1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-17-4-3-8-22-20(17)24-9-6-18-14-19(23-10-12-26-13-11-23)5-7-21(18,15-24)16-25-2/h3-4,8,18-19H,5-7,9-16H2,1-2H3/t18-,19-,21+/m1/s1
• InChIKey: ANUJVCHKWJULFP-SBHAEUEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-8a-(methoxymethyl)-2-(3-methylpyridin-2-yl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-8a-(methoxymethyl)-2-(3-methylpyridin-2-yl)-6-(morpholin-4-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-(3-methylpyridin-2-yl)-6-morpholin-4-yldecahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9656396
• LogD (pH = 7.4): 1.854555
• Log P: 2.7431495
• Molar Refractivity: 105.6412 cm^3
• Polarizability: 40.68187 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.71
• LOG S: -2.27
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4