1-[(4aR,8aS)-6-benzyl-decahydro-1,6-naphthyridin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 760816
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: N1(C(=O)Cc2ncsc2)[C@@H]2[C@@H](CN(CC2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)Cc1ccccc1)Cc1cscn1
• InChI: InChI=1S/C20H25N3OS/c24-20(11-18-14-25-15-21-18)23-9-4-7-17-13-22(10-8-19(17)23)12-16-5-2-1-3-6-16/h1-3,5-6,14-15,17,19H,4,7-13H2/t17-,19+/m1/s1
• InChIKey: RXMNCYLTDSHIAG-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-6-benzyl-decahydro-1,6-naphthyridin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-6-benzyl-octahydro-1,6-naphthyridin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
• Synonyms: (4aR*,8aS*)-6-benzyl-1-(1,3-thiazol-4-ylacetyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.74741536
• LogD (pH = 7.4): 0.8004287
• Log P: 2.4976854
• Molar Refractivity: 101.1671 cm^3
• Polarizability: 39.22489 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -2.42
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4