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

• ChemBase ID: 495224
• Molecular Formular: C20H30N4O2S
• Molecular Mass: 390.5428
• Monoisotopic Mass: 390.20894722
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cnc(nc1)SCC)O
• Canonical SMILES: CCSc1ncc(cn1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C20H30N4O2S/c1-2-27-19-21-10-15(11-22-19)12-23-8-6-20(26)7-9-24(14-17(20)13-23)18(25)16-4-3-5-16/h10-11,16-17,26H,2-9,12-14H2,1H3/t17-,20-/m1/s1
• InChIKey: AHQQCTBSOIIAPA-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3885765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51823825
• LogD (pH = 7.4): 0.947756
• Log P: 1.1451583
• Molar Refractivity: 109.2605 cm^3
• Polarizability: 42.252518 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -2.78
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5