N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 842523
• Molecular Formular: C14H22N2OS
• Molecular Mass: 266.40228
• Monoisotopic Mass: 266.14528433
• SMILES: N(C(=O)C1CNCC1)(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C1CNCC1)Cc1cscc1)C
• InChI: InChI=1S/C14H22N2OS/c1-11(2)8-16(9-12-4-6-18-10-12)14(17)13-3-5-15-7-13/h4,6,10-11,13,15H,3,5,7-9H2,1-2H3
• InChIKey: WZLHTGZHKFXMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-isobutyl-N-(3-thienylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 2.22
• LOG S: -3.04

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2533257
• LogD (pH = 7.4): -0.883866
• Log P: 1.9811988
• Molar Refractivity: 75.3985 cm^3
• Polarizability: 29.395027 Å^3
• Polar Surface Area: 32.34 Å^2