3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase ID: 573142
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: N1C(Cc2sccc2)(CCC(=O)NC2c3c(CCC2)cccc3)CCC1=O
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C22H26N2O2S/c25-20(23-19-9-3-6-16-5-1-2-8-18(16)19)10-12-22(13-11-21(26)24-22)15-17-7-4-14-27-17/h1-2,4-5,7-8,14,19H,3,6,9-13,15H2,(H,23,25)(H,24,26)
• InChIKey: PLAHAFCNRJUPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC Traditional name: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• Synonyms: 3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.263772
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4635987
• LogD (pH = 7.4): 3.463599
• Log P: 3.463599
• Molar Refractivity: 107.2379 cm^3
• Polarizability: 41.549763 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.23
• LOG S: -3.53
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6