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

• ChemBase ID: 522601
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nc(cs1)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(Cc1scc(n1)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-11-9-26-13(20-11)8-21(5)16(23)14-12-6-7-19(25-12)10-22(18(2,3)4)17(24)15(14)19/h6-7,9,12,14-15H,8,10H2,1-5H3/t12-,14?,15?,19-/m0/s1
• InChIKey: DBOWRZREJOUVEZ-QIBHSBDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-tert-butyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-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-1,3-thiazol-2-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-1,3-thiazol-2-yl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.339437
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4375542
• LogD (pH = 7.4): 0.43769884
• Log P: 0.4377007
• Molar Refractivity: 99.1122 cm^3
• Polarizability: 38.22383 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -2.32
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4