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

• ChemBase ID: 349837
• Molecular Formular: C20H30ClN3O2
• Molecular Mass: 379.9241
• Monoisotopic Mass: 379.2026549
• SMILES: [C@@]12(CN(c3ncc(cc3)Cl)CC[C@@H]1C[C@H](N1CCOCC1)CC2)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ccc(cn1)Cl)N1CCOCC1
• InChI: InChI=1S/C20H30ClN3O2/c1-25-15-20-6-4-18(23-8-10-26-11-9-23)12-16(20)5-7-24(14-20)19-3-2-17(21)13-22-19/h2-3,13,16,18H,4-12,14-15H2,1H3/t16-,18-,20+/m1/s1
• InChIKey: FJQHMGANFVZMDT-POAQFYNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-2-(5-chloropyridin-2-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-2-(5-chloropyridin-2-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-2-(5-chloropyridin-2-yl)-8a-(methoxymethyl)-6-morpholin-4-yldecahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.26040584
• LogD (pH = 7.4): 2.0643578
• Log P: 2.8337727
• Molar Refractivity: 105.4048 cm^3
• Polarizability: 40.795216 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -2.87
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4