(4aR,8aR)-2-(pyrrolidine-1-carbonyl)-7-(quinolin-5-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 669643
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1c2c(nccc2)ccc1)O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc2c1cccn2)O
• InChI: InChI=1S/C23H30N4O2/c28-22(26-11-1-2-12-26)27-14-9-23(29)8-13-25(16-19(23)17-27)15-18-5-3-7-21-20(18)6-4-10-24-21/h3-7,10,19,29H,1-2,8-9,11-17H2/t19-,23-/m1/s1
• InChIKey: QIMASAUMONVVMO-AUSIDOKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-(pyrrolidine-1-carbonyl)-7-(quinolin-5-ylmethyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-(pyrrolidine-1-carbonyl)-7-(quinolin-5-ylmethyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(pyrrolidin-1-ylcarbonyl)-7-(quinolin-5-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1954887
• LogD (pH = 7.4): -0.5636889
• Log P: 0.9615294
• Molar Refractivity: 113.0257 cm^3
• Polarizability: 45.030922 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.31
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 2