N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N'-cyclopentylbutanediamide

• ChemBase ID: 780436
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N(C(=O)CCC(=O)NC1CCCC1)[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H30N2O3/c24-20(22-17-9-4-5-10-17)13-14-21(25)23-18-11-6-12-19(18)26-15-16-7-2-1-3-8-16/h1-3,7-8,17-19H,4-6,9-15H2,(H,22,24)(H,23,25)/t18-,19-/m1/s1
• InChIKey: RYIZSKBFWCIUQT-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N'-cyclopentylbutanediamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N'-cyclopentylsuccinamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N'-cyclopentylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3976965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4370835
• LogD (pH = 7.4): 2.4370837
• Log P: 2.4370837
• Molar Refractivity: 100.5265 cm^3
• Polarizability: 39.599392 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.14
• LOG S: -4.49
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8