N-[(1S)-1-carbamoyl-3-methylbutyl]-N'-cyclooctylbutanediamide

• ChemBase ID: 426978
• Molecular Formular: C18H33N3O3
• Molecular Mass: 339.47292
• Monoisotopic Mass: 339.25219193
• SMILES: C(=O)([C@@H](NC(=O)CCC(=O)NC1CCCCCCC1)CC(C)C)N
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)CCC(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C18H33N3O3/c1-13(2)12-15(18(19)24)21-17(23)11-10-16(22)20-14-8-6-4-3-5-7-9-14/h13-15H,3-12H2,1-2H3,(H2,19,24)(H,20,22)(H,21,23)/t15-/m0/s1
• InChIKey: VRMGBAQLAXFDFA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-carbamoyl-3-methylbutyl]-N'-cyclooctylbutanediamide
• IUPAC Traditional name: N-[(1S)-1-carbamoyl-3-methylbutyl]-N'-cyclooctylsuccinamide
• Synonyms: N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-N'-cyclooctylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.00758
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6173068
• LogD (pH = 7.4): 1.617306
• Log P: 1.617307
• Molar Refractivity: 93.2653 cm^3
• Polarizability: 36.79528 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.64
• LOG S: -3.93
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 8