(2R)-2-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrrolidine-2-carboxamide

• ChemBase ID: 841696
• Molecular Formular: C17H26N2OS
• Molecular Mass: 306.46614
• Monoisotopic Mass: 306.17658446
• SMILES: C(=O)([C@@]1(NCCC1)C)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)[C@@]1(C)CCCN1
• InChI: InChI=1S/C17H26N2OS/c1-14-6-3-7-15(12-14)13-21-11-5-9-18-16(20)17(2)8-4-10-19-17/h3,6-7,12,19H,4-5,8-11,13H2,1-2H3,(H,18,20)/t17-/m1/s1
• InChIKey: LISYIEVIXCKCSJ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-2-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrrolidine-2-carboxamide
• Synonyms: 2-methyl-N-{3-[(3-methylbenzyl)thio]propyl}-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.824327
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3190129
• LogD (pH = 7.4): 0.45422316
• Log P: 2.8947108
• Molar Refractivity: 91.0368 cm^3
• Polarizability: 35.58533 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.29
• LOG S: -3.39
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7