(1R,4S)-N,1,7,7-tetramethyl-N-[(3-methylthiophen-2-yl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase ID: 581336
• Molecular Formular: C17H23NO3S
• Molecular Mass: 321.43442
• Monoisotopic Mass: 321.1398646
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)Cc1sccc1C
• InChI: InChI=1S/C17H23NO3S/c1-11-6-9-22-12(11)10-18(5)13(19)17-8-7-16(4,15(17,2)3)21-14(17)20/h6,9H,7-8,10H2,1-5H3/t16-,17+/m1/s1
• InChIKey: YIWQFJXJXFOCHH-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-N,1,7,7-tetramethyl-N-[(3-methylthiophen-2-yl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC Traditional name: (1R,4S)-N,1,7,7-tetramethyl-N-[(3-methylthiophen-2-yl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• Synonyms: (1R,4S)-N,1,7,7-tetramethyl-N-[(3-methyl-2-thienyl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.285783
• LogD (pH = 7.4): 3.285783
• Log P: 3.285783
• Molar Refractivity: 85.3076 cm^3
• Polarizability: 33.381268 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.02
• LOG S: -3.27
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3