(1R,7S)-3-tert-butyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 455649
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1c(nns1)C)C)C=C3)C(C)(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2)N(Cc1snnc1C)C
• InChI: InChI=1S/C18H24N4O3S/c1-10-12(26-20-19-10)8-21(5)15(23)13-11-6-7-18(25-11)9-22(17(2,3)4)16(24)14(13)18/h6-7,11,13-14H,8-9H2,1-5H3/t11-,13?,14?,18-/m0/s1
• InChIKey: GZDUBSQGJAHUPG-GWZBQHQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-tert-butyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (1R,7S)-3-tert-butyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (3aR*,6S*)-2-tert-butyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.34135
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42691755
• LogD (pH = 7.4): 0.42691848
• Log P: 0.4269185
• Molar Refractivity: 98.6589 cm^3
• Polarizability: 37.41331 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.54
• LOG S: -2.94
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4