(4aS,8aS)-2-cyclohexyl-7-(thiophene-2-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 743637
• Molecular Formular: C19H28N2O2S
• Molecular Mass: 348.50282
• Monoisotopic Mass: 348.18714915
• SMILES: N1(C(=O)c2sccc2)C[C@H]2[C@@](CC1)(CCN(C2)C1CCCCC1)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C1CCCCC1)O)c1cccs1
• InChI: InChI=1S/C19H28N2O2S/c22-18(17-7-4-12-24-17)21-11-9-19(23)8-10-20(13-15(19)14-21)16-5-2-1-3-6-16/h4,7,12,15-16,23H,1-3,5-6,8-11,13-14H2/t15-,19-/m0/s1
• InChIKey: WCLJFQUAGQFVPZ-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-cyclohexyl-7-(thiophene-2-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-cyclohexyl-7-(thiophene-2-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-cyclohexyl-7-(2-thienylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.74

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.388563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2887412
• LogD (pH = 7.4): -0.11003101
• Log P: 2.126124
• Molar Refractivity: 97.0553 cm^3
• Polarizability: 37.5786 Å^3
• Polar Surface Area: 43.78 Å^2