methyl 1-ethoxy-2-oxo-8-(thian-4-yl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 716364
• Molecular Formular: C17H28N2O4S
• Molecular Mass: 356.48022
• Monoisotopic Mass: 356.17697839
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(CC2)C1CCSCC1
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C1CCSCC1)C(=O)OC
• InChI: InChI=1S/C17H28N2O4S/c1-3-23-19-15(20)12-14(16(21)22-2)17(19)6-8-18(9-7-17)13-4-10-24-11-5-13/h13-14H,3-12H2,1-2H3
• InChIKey: DLQCKZMUIKMCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-ethoxy-2-oxo-8-(thian-4-yl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 1-ethoxy-2-oxo-8-(thian-4-yl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-ethoxy-2-oxo-8-(tetrahydro-2H-thiopyran-4-yl)-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.869179
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.824847
• LogD (pH = 7.4): -1.3598641
• Log P: 0.47975877
• Molar Refractivity: 93.9022 cm^3
• Polarizability: 37.14855 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.36
• LOG S: -2.96
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5