(4aR,8aR)-2-methanesulfonyl-7-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 542685
• Molecular Formular: C17H27N5O3S
• Molecular Mass: 381.49298
• Monoisotopic Mass: 381.18346075
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@H]2[C@@](CC1)(CCN(S(=O)(=O)C)C2)O
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H27N5O3S/c1-18-15-13-4-3-5-14(13)19-16(20-15)21-8-6-17(23)7-9-22(26(2,24)25)11-12(17)10-21/h12,23H,3-11H2,1-2H3,(H,18,19,20)/t12-,17-/m1/s1
• InChIKey: LCFCJBVNLRRABF-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-methanesulfonyl-7-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-methanesulfonyl-7-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383649
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9103822
• LogD (pH = 7.4): -0.5929758
• Log P: -0.3499306
• Molar Refractivity: 102.1552 cm^3
• Polarizability: 38.42529 Å^3
• Polar Surface Area: 98.66 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: 2.49
• LOG S: -4.11
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 2