N'-cyclopentyl-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]butanediamide

• ChemBase ID: 737706
• Molecular Formular: C15H28N2O3
• Molecular Mass: 284.39442
• Monoisotopic Mass: 284.20999277
• SMILES: N(C(=O)CCC(=O)NC1CCCC1)[C@@H](C(C)(C)C)CO
• Canonical SMILES: OC[C@H](C(C)(C)C)NC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C15H28N2O3/c1-15(2,3)12(10-18)17-14(20)9-8-13(19)16-11-6-4-5-7-11/h11-12,18H,4-10H2,1-3H3,(H,16,19)(H,17,20)/t12-/m1/s1
• InChIKey: PLTNEFVIIVEKGH-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclopentyl-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]butanediamide
• IUPAC Traditional name: N'-cyclopentyl-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]succinamide
• Synonyms: N-cyclopentyl-N'-[(1S)-1-(hydroxymethyl)-2,2-dimethylpropyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.963964
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7816547
• LogD (pH = 7.4): 0.7816549
• Log P: 0.7816549
• Molar Refractivity: 77.4928 cm^3
• Polarizability: 30.682217 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.34
• LOG S: -2.42
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7