(4aR,8aR)-2-cyclobutanecarbonyl-7-(1H-imidazol-4-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 535034
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc[nH]c1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1c[nH]cn1)O)C1CCC1
• InChI: InChI=1S/C17H26N4O2/c22-16(13-2-1-3-13)21-7-5-17(23)4-6-20(9-14(17)10-21)11-15-8-18-12-19-15/h8,12-14,23H,1-7,9-11H2,(H,18,19)/t14-,17-/m1/s1
• InChIKey: WFLILCYQRDDERQ-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-cyclobutanecarbonyl-7-(1H-imidazol-4-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-cyclobutanecarbonyl-7-(1H-imidazol-4-ylmethyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(1H-imidazol-4-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.894493
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1302924
• LogD (pH = 7.4): -0.76285255
• Log P: -0.5283626
• Molar Refractivity: 87.5261 cm^3
• Polarizability: 34.10413 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.84
• LOG S: -2.12
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3