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

• ChemBase ID: 663868
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1ncsc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cscn1)N1CCOCC1
• InChI: InChI=1S/C19H31N3O2S/c1-23-14-19-4-2-18(22-6-8-24-9-7-22)10-16(19)3-5-21(13-19)11-17-12-25-15-20-17/h12,15-16,18H,2-11,13-14H2,1H3/t16-,18-,19+/m1/s1
• InChIKey: IAEQJKLLCPFGFG-QRQLOZEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.0378125
• LogD (pH = 7.4): 0.3068277
• Log P: 1.4265605
• Molar Refractivity: 101.2437 cm^3
• Polarizability: 39.821987 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: 0.28
• LOG S: -1.1
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 5