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

• ChemBase ID: 378314
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1ncccc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-25-17-21-7-5-20(24-10-12-26-13-11-24)14-18(21)6-9-23(16-21)15-19-4-2-3-8-22-19/h2-4,8,18,20H,5-7,9-17H2,1H3/t18-,20-,21+/m1/s1
• InChIKey: HKXBQZIQNWKYMH-NRSPTQNISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.326701
• LogD (pH = 7.4): 0.123940066
• Log P: 1.5500953
• Molar Refractivity: 103.8784 cm^3
• Polarizability: 41.145084 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: 0.56
• LOG S: 0.01
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 5