N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}spiro[2.2]pentane-1-carboxamide

• ChemBase ID: 441150
• Molecular Formular: C17H23NOS
• Molecular Mass: 289.43562
• Monoisotopic Mass: 289.15003536
• SMILES: C12(C(C1)C(=O)N(CCCSc1ccc(cc1)C)C)CC2
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)C1CC21CC2)C
• InChI: InChI=1S/C17H23NOS/c1-13-4-6-14(7-5-13)20-11-3-10-18(2)16(19)15-12-17(15)8-9-17/h4-7,15H,3,8-12H2,1-2H3
• InChIKey: TURZLWOVKWYRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}spiro[2.2]pentane-1-carboxamide
• IUPAC Traditional name: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}spiro[2.2]pentane-1-carboxamide
• Synonyms: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}spiro[2.2]pentane-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.219741
• LogD (pH = 7.4): 3.2197416
• Log P: 3.2197416
• Molar Refractivity: 85.6837 cm^3
• Polarizability: 33.308926 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: 3.28
• LOG S: -4.11
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6