ethyl 4-(6-{[4-(methoxycarbonyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-amido)piperidine-1-carboxylate

• ChemBase ID: 337972
• Molecular Formular: C25H35N3O5
• Molecular Mass: 457.5625
• Monoisotopic Mass: 457.25767124
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1ccc(C(=O)OC)cc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H35N3O5/c1-3-33-24(31)28-12-8-20(9-13-28)26-22(29)21-16-25(21)10-14-27(15-11-25)17-18-4-6-19(7-5-18)23(30)32-2/h4-7,20-21H,3,8-17H2,1-2H3,(H,26,29)
• InChIKey: SSIQZKQKEIHYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(6-{[4-(methoxycarbonyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-amido)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(6-{[4-(methoxycarbonyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-amido)piperidine-1-carboxylate
• Synonyms: ethyl 4-[({6-[4-(methoxycarbonyl)benzyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)amino]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0752132
• LogD (pH = 7.4): 0.6833321
• Log P: 1.7611035
• Molar Refractivity: 125.0428 cm^3
• Polarizability: 48.526405 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -5.09
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5