1-[(4aR,8aS)-1-(thiophene-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one

• ChemBase ID: 497619
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: N1(C(=O)c2sccc2)[C@@H]2[C@@H](CN(C(=O)COc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1cccs1)COc1ccccc1
• InChI: InChI=1S/C21H24N2O3S/c24-20(15-26-17-7-2-1-3-8-17)22-12-10-18-16(14-22)6-4-11-23(18)21(25)19-9-5-13-27-19/h1-3,5,7-9,13,16,18H,4,6,10-12,14-15H2/t16-,18+/m1/s1
• InChIKey: ZWJVYPDDKBAMJQ-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(thiophene-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(thiophene-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-phenoxyethanone
• Synonyms: (4aR*,8aS*)-6-(phenoxyacetyl)-1-(2-thienylcarbonyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.583088
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.405083
• LogD (pH = 7.4): 2.405083
• Log P: 2.405083
• Molar Refractivity: 104.7899 cm^3
• Polarizability: 40.28575 Å^3
• Polar Surface Area: 49.85 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: 2.46
• LOG S: -3.48
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4