N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)spiro[2.2]pentane-1-carboxamide

• ChemBase ID: 356271
• Molecular Formular: C17H23NOS
• Molecular Mass: 289.43562
• Monoisotopic Mass: 289.15003536
• SMILES: C12(C(C1)C(=O)NCCCSCc1cc(ccc1)C)CC2
• Canonical SMILES: O=C(C1CC21CC2)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C17H23NOS/c1-13-4-2-5-14(10-13)12-20-9-3-8-18-16(19)15-11-17(15)6-7-17/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H,18,19)
• InChIKey: XYWIGOWTWKVFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)spiro[2.2]pentane-1-carboxamide
• IUPAC Traditional name: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)spiro[2.2]pentane-1-carboxamide
• Synonyms: N-{3-[(3-methylbenzyl)thio]propyl}spiro[2.2]pentane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.01915
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.238877
• LogD (pH = 7.4): 3.238877
• Log P: 3.238877
• Molar Refractivity: 85.5236 cm^3
• Polarizability: 33.326912 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.78
• LOG S: -3.69
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7