1-[(4aR,8aS)-6-benzoyl-decahydro-1,6-naphthyridin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 340700
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2[C@@H](N(C(=O)CSC)CCC2)CC1
• Canonical SMILES: CSCC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C18H24N2O2S/c1-23-13-17(21)20-10-5-8-15-12-19(11-9-16(15)20)18(22)14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3/t15-,16+/m1/s1
• InChIKey: NLYPAJBWFVKYHM-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-6-benzoyl-decahydro-1,6-naphthyridin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-6-benzoyl-octahydro-1,6-naphthyridin-1-yl]-2-(methylsulfanyl)ethanone
• Synonyms: (4aR*,8aS*)-6-benzoyl-1-[(methylthio)acetyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0
• Log P: 1.52
• LOG S: -3.07

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5888724
• LogD (pH = 7.4): 1.5888727
• Log P: 1.5888727
• Molar Refractivity: 94.4181 cm^3
• Polarizability: 36.231953 Å^3
• Polar Surface Area: 40.62 Å^2