(4aR,8aR)-2-cyclopentanecarbonyl-7-{[2-(propylamino)pyrimidin-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 763939
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cnc(nc1)NCCC)O
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C22H35N5O2/c1-2-9-23-21-24-12-17(13-25-21)14-26-10-7-22(29)8-11-27(16-19(22)15-26)20(28)18-5-3-4-6-18/h12-13,18-19,29H,2-11,14-16H2,1H3,(H,23,24,25)/t19-,22-/m1/s1
• InChIKey: SCZFNTMAFCXCJO-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-cyclopentanecarbonyl-7-{[2-(propylamino)pyrimidin-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-cyclopentanecarbonyl-7-{[2-(propylamino)pyrimidin-5-yl]methyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-{[2-(propylamino)pyrimidin-5-yl]methyl}octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.374537
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0001361
• LogD (pH = 7.4): 0.6647369
• Log P: 1.0605884
• Molar Refractivity: 115.7712 cm^3
• Polarizability: 43.99737 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -3.13
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 6