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

• ChemBase ID: 332405
• Molecular Formular: C16H26N4OS
• Molecular Mass: 322.46884
• Monoisotopic Mass: 322.18273247
• SMILES: N1([C@H]2[C@H](CN(Cc3ncc[nH]3)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C16H26N4OS/c1-22-10-2-8-20-14-5-9-19(12-15-17-6-7-18-15)11-13(14)3-4-16(20)21/h6-7,13-14H,2-5,8-12H2,1H3,(H,17,18)/t13-,14+/m0/s1
• InChIKey: UBUSBRMLVZHSEK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1517531
• LogD (pH = 7.4): 0.19387528
• Log P: 0.40284064
• Molar Refractivity: 91.0822 cm^3
• Polarizability: 35.41987 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: 1.09
• LOG S: -2.48
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6