(4aR,8aR)-2-(6-aminopyridine-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 599036
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C(=O)c1cnc(cc1)N)C2)O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccc(nc1)N)O
• InChI: InChI=1S/C19H27N5O3/c20-16-4-3-14(11-21-16)17(25)23-9-5-19(27)6-10-24(13-15(19)12-23)18(26)22-7-1-2-8-22/h3-4,11,15,27H,1-2,5-10,12-13H2,(H2,20,21)/t15-,19-/m1/s1
• InChIKey: RLPWEAXIKNTLMJ-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-(6-aminopyridine-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-(6-aminopyridine-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[(6-aminopyridin-3-yl)carbonyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4765133
• LogD (pH = 7.4): -1.2946129
• Log P: -1.2916704
• Molar Refractivity: 102.2905 cm^3
• Polarizability: 38.18259 Å^3
• Polar Surface Area: 103.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.09
• LOG S: -3.16
• Polar Surface Area: 103.0 Å^2
• Rotatable Bonds: 1