(4aR,8aR)-2-(pyrrolidine-1-carbonyl)-7-(thiophene-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 481202
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: C(=O)(N1C[C@@H]2[C@@](CCN(C(=O)c3cscc3)C2)(CC1)O)N1CCCC1
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccsc1)O)N1CCCC1
• InChI: InChI=1S/C18H25N3O3S/c22-16(14-3-10-25-13-14)20-8-4-18(24)5-9-21(12-15(18)11-20)17(23)19-6-1-2-7-19/h3,10,13,15,24H,1-2,4-9,11-12H2/t15-,18-/m1/s1
• InChIKey: CTKUCVPOUCSEAQ-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-(pyrrolidine-1-carbonyl)-7-(thiophene-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-(pyrrolidine-1-carbonyl)-7-(thiophene-3-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(pyrrolidin-1-ylcarbonyl)-7-(3-thienylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05908831
• LogD (pH = 7.4): -0.059087727
• Log P: -0.059087675
• Molar Refractivity: 96.5393 cm^3
• Polarizability: 36.617558 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -2.52
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 1