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

• ChemBase ID: 580274
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: [C@@]12(CN(c3cc(ncc3)C)CC[C@@H]1C[C@H](N1CCOCC1)CC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@]12CC[C@H](C[C@H]2CCN(C1)c1ccnc(c1)C)N1CCOCC1
• InChI: InChI=1S/C22H33N3O3/c1-3-28-21(26)22-7-4-19(24-10-12-27-13-11-24)15-18(22)6-9-25(16-22)20-5-8-23-17(2)14-20/h5,8,14,18-19H,3-4,6-7,9-13,15-16H2,1-2H3/t18-,19-,22-/m1/s1
• InChIKey: HCEUSWDCOGOSHR-WOIUINJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4aR,6R,8aS)-2-(2-methylpyridin-4-yl)-6-(morpholin-4-yl)-decahydroisoquinoline-8a-carboxylate
• IUPAC Traditional name: ethyl (4aR,6R,8aS)-2-(2-methylpyridin-4-yl)-6-(morpholin-4-yl)-octahydroisoquinoline-8a-carboxylate
• Synonyms: ethyl (4aR*,6R*,8aS*)-2-(2-methyl-4-pyridinyl)-6-(4-morpholinyl)octahydro-8a(1H)-isoquinolinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7235407
• LogD (pH = 7.4): 0.2077721
• Log P: 2.09868
• Molar Refractivity: 109.587 cm^3
• Polarizability: 42.594017 Å^3
• Polar Surface Area: 54.9 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: 2.26
• LOG S: -2.95
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5