(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(1,3-thiazol-2-ylmethyl)-decahydroisoquinoline

• ChemBase ID: 419450
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1nccs1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1nccs1)N1CCOCC1
• InChI: InChI=1S/C19H31N3O2S/c1-23-15-19-4-2-17(22-7-9-24-10-8-22)12-16(19)3-6-21(14-19)13-18-20-5-11-25-18/h5,11,16-17H,2-4,6-10,12-15H2,1H3/t16-,17-,19+/m1/s1
• InChIKey: MXEKNEHILFIXBE-LMMKCTJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(1,3-thiazol-2-ylmethyl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(1,3-thiazol-2-ylmethyl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yl-2-(1,3-thiazol-2-ylmethyl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.1661017
• LogD (pH = 7.4): 0.21805769
• Log P: 1.4182551
• Molar Refractivity: 101.0929 cm^3
• Polarizability: 39.82458 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -2.27
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 5