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

• ChemBase ID: 324493
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: [C@@]12(CN(c3nccnc3)CC[C@@H]1C[C@H](N1CCOCC1)CC2)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1cnccn1)N1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-24-15-19-4-2-17(22-8-10-25-11-9-22)12-16(19)3-7-23(14-19)18-13-20-5-6-21-18/h5-6,13,16-17H,2-4,7-12,14-15H2,1H3/t16-,17-,19+/m1/s1
• InChIKey: ZIVFSKNTOPOBRG-LMMKCTJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5278132
• LogD (pH = 7.4): 0.24308006
• Log P: 1.0120556
• Molar Refractivity: 98.4431 cm^3
• Polarizability: 38.026955 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.68
• LOG S: -1.3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4