1-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-(5-amino-1,3,4-thiadiazol-2-yl)ethan-1-one

• ChemBase ID: 748432
• Molecular Formular: C12H18N4O2S
• Molecular Mass: 282.36192
• Monoisotopic Mass: 282.11504684
• SMILES: N1(C(=O)Cc2sc(nn2)N)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: O=C(N1CCO[C@H]2[C@H]1CCCC2)Cc1nnc(s1)N
• InChI: InChI=1S/C12H18N4O2S/c13-12-15-14-10(19-12)7-11(17)16-5-6-18-9-4-2-1-3-8(9)16/h8-9H,1-7H2,(H2,13,15)/t8-,9-/m1/s1
• InChIKey: HCKYMYRRHBLNHY-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-(5-amino-1,3,4-thiadiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-yl]-2-(5-amino-1,3,4-thiadiazol-2-yl)ethanone
• Synonyms: 5-{2-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45528412
• LogD (pH = 7.4): 0.455287
• Log P: 0.45528713
• Molar Refractivity: 73.1212 cm^3
• Polarizability: 27.34364 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.1
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 2