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

• ChemBase ID: 670560
• Molecular Formular: C19H20N2OS
• Molecular Mass: 324.4399
• Monoisotopic Mass: 324.12963427
• SMILES: n1c(scc1CN(C(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)C)c1ccccc1
• Canonical SMILES: CN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N2OS/c1-21(19(22)17-10-13-7-8-15(17)9-13)11-16-12-23-18(20-16)14-5-3-2-4-6-14/h2-8,12-13,15,17H,9-11H2,1H3/t13-,15+,17-/m1/s1
• InChIKey: PYUGTKVQNBTCPI-UKPHBRMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3237877
• LogD (pH = 7.4): 3.3238947
• Log P: 3.323896
• Molar Refractivity: 103.6725 cm^3
• Polarizability: 36.30253 Å^3
• Polar Surface Area: 33.2 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 3.65
• LOG S: -4.68
• Polar Surface Area: 33.2 Å^2