methyl 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}piperidine-1-carboxylate

• ChemBase ID: 527085
• Molecular Formular: C18H29N3O4
• Molecular Mass: 351.44056
• Monoisotopic Mass: 351.21580642
• SMILES: N1(C(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)CCCC1)C(=O)OC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C1CCCCN1C(=O)OC
• InChI: InChI=1S/C18H29N3O4/c1-3-19-13-18(12-15(19)22)7-10-20(11-8-18)16(23)14-6-4-5-9-21(14)17(24)25-2/h14H,3-13H2,1-2H3
• InChIKey: QKJMHUNIGFDEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}piperidine-1-carboxylate
• IUPAC Traditional name: methyl 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}piperidine-1-carboxylate
• Synonyms: methyl 2-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.988111
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.013852579
• LogD (pH = 7.4): 0.013852814
• Log P: 0.013852817
• Molar Refractivity: 92.7801 cm^3
• Polarizability: 36.079884 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.41
• LOG S: -2.11
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3