N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)-2-(pyrrolidin-3-yl)acetamide

• ChemBase ID: 682647
• Molecular Formular: C17H26N2OS
• Molecular Mass: 306.46614
• Monoisotopic Mass: 306.17658446
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C(C)C)CC1CNCC1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CC1CNCC1)C(C)C
• InChI: InChI=1S/C17H26N2OS/c1-13(2)19(17(20)10-14-7-8-18-11-14)12-15-5-4-6-16(9-15)21-3/h4-6,9,13-14,18H,7-8,10-12H2,1-3H3
• InChIKey: XIDNBTGIDWAVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)-2-(pyrrolidin-3-yl)acetamide
• IUPAC Traditional name: N-isopropyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyrrolidin-3-yl)acetamide
• Synonyms: N-isopropyl-N-[3-(methylthio)benzyl]-2-pyrrolidin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7720051
• LogD (pH = 7.4): -0.67958766
• Log P: 2.4687014
• Molar Refractivity: 91.1269 cm^3
• Polarizability: 35.641712 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.44
• LOG S: -3.52
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6