(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-decahydroisoquinoline

• ChemBase ID: 672450
• Molecular Formular: C20H34N4O2S
• Molecular Mass: 394.57456
• Monoisotopic Mass: 394.24024735
• SMILES: c1(sc(nn1)CCC)N1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nnc(s1)CCC)N1CCOCC1
• InChI: InChI=1S/C20H34N4O2S/c1-3-4-18-21-22-19(27-18)24-8-6-16-13-17(23-9-11-26-12-10-23)5-7-20(16,14-24)15-25-2/h16-17H,3-15H2,1-2H3/t16-,17-,20+/m1/s1
• InChIKey: TZMQPOULTHXRLY-HLIPFELVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yl-2-(5-propyl-1,3,4-thiadiazol-2-yl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.04063331
• LogD (pH = 7.4): 1.8114339
• Log P: 2.5804083
• Molar Refractivity: 110.9165 cm^3
• Polarizability: 42.186417 Å^3
• Polar Surface Area: 50.72 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: 1.27
• LOG S: -2.15
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6