methyl 2-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 849296
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: c1(nc(oc1)CN1CC2(CN(C(=O)CC2)C2CCCC2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-26-19(25)16-12-27-17(21-16)11-22-10-4-8-20(13-22)9-7-18(24)23(14-20)15-5-2-3-6-15/h12,15H,2-11,13-14H2,1H3
• InChIKey: QPPFTLGRJMKQGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,3-oxazole-4-carboxylate
• Synonyms: methyl 2-[(8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4118176
• LogD (pH = 7.4): 1.620268
• Log P: 1.5141804
• Molar Refractivity: 99.7117 cm^3
• Polarizability: 38.95536 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.85
• LOG S: -3.52
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5