(4aR,6R,8aS)-2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase ID: 640385
• Molecular Formular: C20H33ClN4O2
• Molecular Mass: 396.95462
• Monoisotopic Mass: 396.229204
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)CCn1ncc(c1)Cl)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)CCn1ncc(c1)Cl)N1CCOCC1
• InChI: InChI=1S/C20H33ClN4O2/c1-26-16-20-4-2-19(24-8-10-27-11-9-24)12-17(20)3-5-23(15-20)6-7-25-14-18(21)13-22-25/h13-14,17,19H,2-12,15-16H2,1H3/t17-,19-,20+/m1/s1
• InChIKey: AYIPLSUXMAPFPM-RLLQIKCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-8a-(methoxymethyl)-6-morpholin-4-yldecahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.402559
• LogD (pH = 7.4): 0.052873313
• Log P: 1.7954483
• Molar Refractivity: 119.7421 cm^3
• Polarizability: 42.524944 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -2.65
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 6