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

• ChemBase ID: 549236
• Molecular Formular: C24H38N2O3
• Molecular Mass: 402.57012
• Monoisotopic Mass: 402.28824309
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)CCCOc1ccccc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)CCCOc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C24H38N2O3/c1-27-20-24-10-8-22(26-13-16-28-17-14-26)18-21(24)9-12-25(19-24)11-5-15-29-23-6-3-2-4-7-23/h2-4,6-7,21-22H,5,8-20H2,1H3/t21-,22-,24+/m1/s1
• InChIKey: OADAZEVZQMVQMU-AKFKNWHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.0249674
• LogD (pH = 7.4): -0.05117507
• Log P: 2.665832
• Molar Refractivity: 117.3625 cm^3
• Polarizability: 46.409573 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.87
• LOG S: -3.58
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 8