(1R,2R,4R)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 399580
• Molecular Formular: C15H20N2OS
• Molecular Mass: 276.3971
• Monoisotopic Mass: 276.12963427
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)CCc1scnc1C
• InChI: InChI=1S/C15H20N2OS/c1-10-14(19-9-16-10)5-6-17(2)15(18)13-8-11-3-4-12(13)7-11/h3-4,9,11-13H,5-8H2,1-2H3/t11-,12+,13-/m1/s1
• InChIKey: LYQGGLAGIRATQU-FRRDWIJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2R,4R)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2R*,4R*)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.73
• LOG S: -2.69
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.7697961
• LogD (pH = 7.4): 1.7701205
• Log P: 1.7701247
• Molar Refractivity: 78.3341 cm^3
• Polarizability: 29.630493 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2