(4aS,8aS)-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 695627
• Molecular Formular: C12H18N4O2S
• Molecular Mass: 282.36192
• Monoisotopic Mass: 282.11504684
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCNC3)O)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C12H18N4O2S/c1-8-10(19-15-14-8)11(17)16-5-3-12(18)2-4-13-6-9(12)7-16/h9,13,18H,2-7H2,1H3/t9-,12-/m0/s1
• InChIKey: IDIVKPHFVSAJCE-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.3042736
• LogD (pH = 7.4): -3.2974222
• Log P: -1.1165287
• Molar Refractivity: 72.5301 cm^3
• Polarizability: 27.395708 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.0
• LOG S: -1.72
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 1