N'-cyclopentyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]butanediamide

• ChemBase ID: 714937
• Molecular Formular: C16H29N3O2
• Molecular Mass: 295.42036
• Monoisotopic Mass: 295.22597718
• SMILES: N1(C(CCNC(=O)CCC(=O)NC2CCCC2)CCC1)C
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCC1CCCN1C
• InChI: InChI=1S/C16H29N3O2/c1-19-12-4-7-14(19)10-11-17-15(20)8-9-16(21)18-13-5-2-3-6-13/h13-14H,2-12H2,1H3,(H,17,20)(H,18,21)
• InChIKey: PJPWPHFKYBOTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclopentyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]butanediamide
• IUPAC Traditional name: N'-cyclopentyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]succinamide
• Synonyms: N-cyclopentyl-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.476659
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0065346
• LogD (pH = 7.4): -1.6081464
• Log P: 0.33385462
• Molar Refractivity: 83.4837 cm^3
• Polarizability: 32.688103 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.42
• LOG S: -2.56
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7