(4aR,8aR)-2-cyclopentanecarbonyl-7-[(6-methylpyridin-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 767709
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(ccc1)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc(n1)C)O)C1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-16-5-4-8-19(22-16)15-23-11-9-21(26)10-12-24(14-18(21)13-23)20(25)17-6-2-3-7-17/h4-5,8,17-18,26H,2-3,6-7,9-15H2,1H3/t18-,21-/m1/s1
• InChIKey: TYYJNCUVKWKJSG-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(6-methylpyridin-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(6-methylpyridin-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-[(6-methylpyridin-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9231034
• LogD (pH = 7.4): 0.6591269
• Log P: 0.94837385
• Molar Refractivity: 101.6069 cm^3
• Polarizability: 39.982906 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -1.42
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3