ethyl 2-{1-[3-(cyclopentylcarbamoyl)propanamido]cyclohexyl}acetate

• ChemBase ID: 396237
• Molecular Formular: C19H32N2O4
• Molecular Mass: 352.46838
• Monoisotopic Mass: 352.23620751
• SMILES: C(C1(NC(=O)CCC(=O)NC2CCCC2)CCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H32N2O4/c1-2-25-18(24)14-19(12-6-3-7-13-19)21-17(23)11-10-16(22)20-15-8-4-5-9-15/h15H,2-14H2,1H3,(H,20,22)(H,21,23)
• InChIKey: MPKPIJKRHXBOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[3-(cyclopentylcarbamoyl)propanamido]cyclohexyl}acetate
• IUPAC Traditional name: ethyl 2-{1-[3-(cyclopentylcarbamoyl)propanamido]cyclohexyl}acetate
• Synonyms: ethyl (1-{[4-(cyclopentylamino)-4-oxobutanoyl]amino}cyclohexyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.309157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.730423
• LogD (pH = 7.4): 1.7304231
• Log P: 1.7304231
• Molar Refractivity: 94.5935 cm^3
• Polarizability: 37.47807 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.15
• LOG S: -4.46
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 9