(1R,2S,4R)-N-butyl-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 490404
• Molecular Formular: C17H23NOS
• Molecular Mass: 289.43562
• Monoisotopic Mass: 289.15003536
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)Cc1cscc1
• InChI: InChI=1S/C17H23NOS/c1-2-3-7-18(11-14-6-8-20-12-14)17(19)16-10-13-4-5-15(16)9-13/h4-6,8,12-13,15-16H,2-3,7,9-11H2,1H3/t13-,15+,16+/m1/s1
• InChIKey: MCBGMMPQKQGHBB-KBMXLJTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R)-N-butyl-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2S,4R)-N-butyl-N-(thiophen-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2S*,4R*)-N-butyl-N-(3-thienylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6632001
• LogD (pH = 7.4): 3.663202
• Log P: 3.663202
• Molar Refractivity: 84.8641 cm^3
• Polarizability: 32.422165 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.5
• LOG S: -4.3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6