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

• ChemBase ID: 415766
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1occc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1ccco1)N1CCOCC1
• InChI: InChI=1S/C21H32N2O4/c1-2-26-20(24)21-7-5-18(23-9-12-25-13-10-23)14-17(21)6-8-22(16-21)15-19-4-3-11-27-19/h3-4,11,17-18H,2,5-10,12-16H2,1H3/t17-,18-,21-/m1/s1
• InChIKey: RBIJCIXVEFGAKL-DBXWQHBBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.061641
• LogD (pH = 7.4): 0.30525506
• Log P: 2.0785818
• Molar Refractivity: 103.6574 cm^3
• Polarizability: 40.830097 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.92
• LOG S: -2.58
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 6