1-[(4aS,8aS)-4a-hydroxy-7-(5-methyl-1,3,4-thiadiazol-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethan-1-one

• ChemBase ID: 629006
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: c1(sc(nn1)C)N1C[C@H]2[C@](CCN(C(=O)CN(C)C)C2)(CC1)O
• Canonical SMILES: CN(CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1nnc(s1)C)O)C
• InChI: InChI=1S/C15H25N5O2S/c1-11-16-17-14(23-11)20-7-5-15(22)4-6-19(8-12(15)9-20)13(21)10-18(2)3/h12,22H,4-10H2,1-3H3/t12-,15-/m0/s1
• InChIKey: XLUFLKDBTFHBME-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-7-(5-methyl-1,3,4-thiadiazol-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-7-(5-methyl-1,3,4-thiadiazol-2-yl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(dimethylamino)ethanone
• Synonyms: (4aS*,8aS*)-2-(N,N-dimethylglycyl)-7-(5-methyl-1,3,4-thiadiazol-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38697
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.065622
• LogD (pH = 7.4): -1.4286819
• Log P: -1.075223
• Molar Refractivity: 91.6534 cm^3
• Polarizability: 34.20704 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.86
• LOG S: -2.25
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3