(4aR,8aR)-2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-7-cyclopentanecarbonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 772710
• Molecular Formular: C19H27ClN4O3
• Molecular Mass: 394.89568
• Monoisotopic Mass: 394.17716842
• SMILES: c1(c(c(nc(n1)C)O)Cl)N1C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCCC1)C2)O
• Canonical SMILES: Cc1nc(O)c(c(n1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O)Cl
• InChI: InChI=1S/C19H27ClN4O3/c1-12-21-16(15(20)17(25)22-12)23-8-6-19(27)7-9-24(11-14(19)10-23)18(26)13-4-2-3-5-13/h13-14,27H,2-11H2,1H3,(H,21,22,25)/t14-,19-/m1/s1
• InChIKey: PPNZZWYZCKPKBX-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-7-cyclopentanecarbonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-7-cyclopentanecarbonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)-7-(cyclopentylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.038346
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1554427
• LogD (pH = 7.4): 2.1554184
• Log P: 2.1555164
• Molar Refractivity: 104.2818 cm^3
• Polarizability: 39.47774 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -3.27
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 2