1-[(4aR,8aS)-6-(2-phenylethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 363090
• Molecular Formular: C23H29N3OS
• Molecular Mass: 395.56086
• Monoisotopic Mass: 395.20313356
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CCc2ccccc2)CCC1)C(=O)CSc1ncccc1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)CCc1ccccc1)CSc1ccccn1
• InChI: InChI=1S/C23H29N3OS/c27-23(18-28-22-10-4-5-13-24-22)26-14-6-9-20-17-25(16-12-21(20)26)15-11-19-7-2-1-3-8-19/h1-5,7-8,10,13,20-21H,6,9,11-12,14-18H2/t20-,21+/m1/s1
• InChIKey: ZMSNXLBGXDLAFA-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.753754
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.07559563
• LogD (pH = 7.4): 1.3083273
• Log P: 3.2756069
• Molar Refractivity: 116.9258 cm^3
• Polarizability: 45.398632 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.48
• LOG S: -4.17
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6