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

• ChemBase ID: 601762
• Molecular Formular: C19H28ClN5O2
• Molecular Mass: 393.91092
• Monoisotopic Mass: 393.19315284
• SMILES: c1(nc(nc(c1Cl)C)N)N1C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCCC1)C2)O
• Canonical SMILES: Nc1nc(C)c(c(n1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O)Cl
• InChI: InChI=1S/C19H28ClN5O2/c1-12-15(20)16(23-18(21)22-12)24-8-6-19(27)7-9-25(11-14(19)10-24)17(26)13-4-2-3-5-13/h13-14,27H,2-11H2,1H3,(H2,21,22,23)/t14-,19-/m1/s1
• InChIKey: MNHLKGDCMQVWQV-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385863
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.06907107
• LogD (pH = 7.4): 1.2029599
• Log P: 1.3760734
• Molar Refractivity: 106.6009 cm^3
• Polarizability: 39.957516 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -4.24
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2