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

• ChemBase ID: 597224
• Molecular Formular: C20H32N2O2S
• Molecular Mass: 364.54528
• Monoisotopic Mass: 364.21844927
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1cscc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cscc1)N1CCOCC1
• InChI: InChI=1S/C20H32N2O2S/c1-23-16-20-5-2-19(22-7-9-24-10-8-22)12-18(20)3-6-21(15-20)13-17-4-11-25-14-17/h4,11,14,18-19H,2-3,5-10,12-13,15-16H2,1H3/t18-,19-,20+/m1/s1
• InChIKey: CAKBDPZACGWORH-AQNXPRMDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.115724
• LogD (pH = 7.4): 0.08254564
• Log P: 2.4667377
• Molar Refractivity: 103.6633 cm^3
• Polarizability: 40.69 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -2.33
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5