ethyl 4-[6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate

• ChemBase ID: 669367
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)C1=CCCC1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H33N3O4/c1-2-29-21(28)25-11-7-17(8-12-25)23-19(26)18-15-22(18)9-13-24(14-10-22)20(27)16-5-3-4-6-16/h5,17-18H,2-4,6-15H2,1H3,(H,23,26)
• InChIKey: MUWOFIAVVXMENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate
• Synonyms: ethyl 4-({[6-(1-cyclopenten-1-ylcarbonyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.459087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7793662
• LogD (pH = 7.4): 0.779369
• Log P: 0.779369
• Molar Refractivity: 110.1532 cm^3
• Polarizability: 42.44803 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -5.68
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3