(4aR,6R,8aS)-2-(5-chloro-3-fluoropyridin-2-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase ID: 689997
• Molecular Formular: C20H29ClFN3O2
• Molecular Mass: 397.9145632
• Monoisotopic Mass: 397.19323308
• SMILES: N1(c2ncc(cc2F)Cl)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncc(cc1F)Cl)N1CCOCC1
• InChI: InChI=1S/C20H29ClFN3O2/c1-26-14-20-4-2-17(24-6-8-27-9-7-24)10-15(20)3-5-25(13-20)19-18(22)11-16(21)12-23-19/h11-12,15,17H,2-10,13-14H2,1H3/t15-,17-,20+/m1/s1
• InChIKey: LNQWKZDXTUIYDK-MDYRTPRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-2-(5-chloro-3-fluoropyridin-2-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-2-(5-chloro-3-fluoropyridin-2-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-2-(5-chloro-3-fluoropyridin-2-yl)-8a-(methoxymethyl)-6-morpholin-4-yldecahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.43656063
• LogD (pH = 7.4): 2.2074986
• Log P: 2.9764745
• Molar Refractivity: 105.6212 cm^3
• Polarizability: 40.5059 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: 2.14
• LOG S: -2.92
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4