1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase ID: 817336
• Molecular Formular: C19H28N2O2S
• Molecular Mass: 348.50282
• Monoisotopic Mass: 348.18714915
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Cc1cc(CSCC(=O)N2CC[C@@]3([C@H](C2)CNCC3)O)cc(c1)C
• InChI: InChI=1S/C19H28N2O2S/c1-14-7-15(2)9-16(8-14)12-24-13-18(22)21-6-4-19(23)3-5-20-10-17(19)11-21/h7-9,17,20,23H,3-6,10-13H2,1-2H3/t17-,19-/m0/s1
• InChIKey: KFHMJVYUAPCXRS-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethanone
• Synonyms: (4aS*,8aS*)-2-{[(3,5-dimethylbenzyl)thio]acetyl}octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7498834
• LogD (pH = 7.4): -0.7430386
• Log P: 1.4378622
• Molar Refractivity: 100.4104 cm^3
• Polarizability: 39.07393 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -3.95
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4