2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethan-1-one

• ChemBase ID: 513654
• Molecular Formular: C14H20N4OS2
• Molecular Mass: 324.4648
• Monoisotopic Mass: 324.10785328
• SMILES: N1(C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CC1)C(=O)CSc1sc(nn1)N
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)CSc1nnc(s1)N
• InChI: InChI=1S/C14H20N4OS2/c15-13-16-17-14(21-13)20-7-12(19)18-5-10-8-1-2-9(4-3-8)11(10)6-18/h8-11H,1-7H2,(H2,15,16)/t8-,9+,10-,11+
• InChIKey: PHZDQLYIRQFPIT-DTIDVZRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]ethanone
• Synonyms: 5-({2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.3946072
• LogD (pH = 7.4): 1.3946089
• Log P: 1.3946089
• Molar Refractivity: 86.8219 cm^3
• Polarizability: 32.63427 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.4504175
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.93
• LOG S: -4.07
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1