(4aR,6R,8aS)-8a-(methoxymethyl)-2-(2-methylpyrimidine-5-carbonyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase ID: 831416
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(C(=O)c2cnc(nc2)C)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)C(=O)c1cnc(nc1)C)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-16-22-12-17(13-23-16)20(26)25-6-4-18-11-19(24-7-9-28-10-8-24)3-5-21(18,14-25)15-27-2/h12-13,18-19H,3-11,14-15H2,1-2H3/t18-,19-,21+/m1/s1
• InChIKey: NEAPOLFWKYDKNX-SBHAEUEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-8a-(methoxymethyl)-2-(2-methylpyrimidine-5-carbonyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-8a-(methoxymethyl)-2-(2-methylpyrimidine-5-carbonyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-[(2-methyl-5-pyrimidinyl)carbonyl]-6-(4-morpholinyl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.0920012
• LogD (pH = 7.4): -0.30813926
• Log P: 0.46101913
• Molar Refractivity: 108.1753 cm^3
• Polarizability: 41.50899 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.99
• LOG S: -2.5
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4