(1R,7S)-3-(2-ethylbutyl)-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: 645724
• Molecular Formular: C21H29N3O3S
• Molecular Mass: 403.53826
• Monoisotopic Mass: 403.1929628
• SMILES: C12C(C(=O)N(Cc3nc(cs3)C)C)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1scc(n1)C)C)CC
• InChI: InChI=1S/C21H29N3O3S/c1-5-14(6-2)9-24-12-21-8-7-15(27-21)17(18(21)20(24)26)19(25)23(4)10-16-22-13(3)11-28-16/h7-8,11,14-15,17-18H,5-6,9-10,12H2,1-4H3/t15-,17?,18?,21-/m0/s1
• InChIKey: VNNPZZWCAZCJOG-NSUOALMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-(2-ethylbutyl)-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-(2-ethylbutyl)-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-(2-ethylbutyl)-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: 16.374905
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.517035
• LogD (pH = 7.4): 1.5171797
• Log P: 1.5171815
• Molar Refractivity: 108.2528 cm^3
• Polarizability: 41.890102 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.46
• LOG S: -3.39
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7