methyl 5-[(2-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetamido)methyl]furan-2-carboxylate

• ChemBase ID: 682051
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)NCc1oc(C(=O)OC)cc1)CC2)C
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C18H25N3O5/c1-20-12-18(9-16(20)23)5-7-21(8-6-18)11-15(22)19-10-13-3-4-14(26-13)17(24)25-2/h3-4H,5-12H2,1-2H3,(H,19,22)
• InChIKey: GVXHXDOJPHGHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetamido)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[(2-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetamido)methyl]furan-2-carboxylate
• Synonyms: methyl 5-({[(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)acetyl]amino}methyl)-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.057517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3841333
• LogD (pH = 7.4): -0.9474509
• Log P: -0.76694125
• Molar Refractivity: 94.259 cm^3
• Polarizability: 36.296215 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.03
• LOG S: -3.13
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 6