(4aR,8aR)-2-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 690383
• Molecular Formular: C14H23N5O3S2
• Molecular Mass: 373.49412
• Monoisotopic Mass: 373.12423162
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(c3nc(nc(c3)N)SC)C2)(CC1)O)C
• Canonical SMILES: CSc1nc(cc(n1)N)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C14H23N5O3S2/c1-23-13-16-11(15)7-12(17-13)18-5-3-14(20)4-6-19(24(2,21)22)9-10(14)8-18/h7,10,20H,3-6,8-9H2,1-2H3,(H2,15,16,17)/t10-,14-/m1/s1
• InChIKey: VRMNUULCLSWPRS-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[6-amino-2-(methylthio)pyrimidin-4-yl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3838005
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0353956
• LogD (pH = 7.4): -0.6992723
• Log P: -0.31056154
• Molar Refractivity: 97.2768 cm^3
• Polarizability: 36.87691 Å^3
• Polar Surface Area: 112.65 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: 0.89
• LOG S: -2.68
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 2