(4aS,8aS)-2-(4,7,8-trimethylquinolin-2-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 545030
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1c2c(c(cc1N1C[C@H]3[C@@](CC1)(CCNC3)O)C)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc(cc2C)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C20H27N3O/c1-13-4-5-17-14(2)10-18(22-19(17)15(13)3)23-9-7-20(24)6-8-21-11-16(20)12-23/h4-5,10,16,21,24H,6-9,11-12H2,1-3H3/t16-,20-/m0/s1
• InChIKey: ONDQNBYNRXIOTK-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(4,7,8-trimethylquinolin-2-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(4,7,8-trimethylquinolin-2-yl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(4,7,8-trimethylquinolin-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3957483
• LogD (pH = 7.4): 0.85687506
• Log P: 3.1333518
• Molar Refractivity: 98.7717 cm^3
• Polarizability: 38.82311 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -2.27
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 1