(4aS,8aR)-6-(1H-1,3-benzodiazol-2-ylmethyl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 694790
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: N1([C@H]2[C@H](CN(Cc3nc4c([nH]3)cccc4)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H28N4OS/c1-26-12-4-10-24-18-9-11-23(13-15(18)7-8-20(24)25)14-19-21-16-5-2-3-6-17(16)22-19/h2-3,5-6,15,18H,4,7-14H2,1H3,(H,21,22)/t15-,18+/m0/s1
• InChIKey: DJDYCURRFAKFJA-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1H-1,3-benzodiazol-2-ylmethyl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1H-1,3-benzodiazol-2-ylmethyl)-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(1H-benzimidazol-2-ylmethyl)-1-[3-(methylthio)propyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14885779
• LogD (pH = 7.4): 1.4713279
• Log P: 1.8075689
• Molar Refractivity: 107.0379 cm^3
• Polarizability: 42.933582 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.42
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6