7-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 519237
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H25N3O4/c22-16(21-7-2-6-18(13-21)12-19-17(23)25-18)14-4-8-20(9-5-14)11-15-3-1-10-24-15/h1,3,10,14H,2,4-9,11-13H2,(H,19,23)
• InChIKey: KSHYJRIPYCOXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.06899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1218185
• LogD (pH = 7.4): -0.3480435
• Log P: 0.5473716
• Molar Refractivity: 91.1381 cm^3
• Polarizability: 35.47936 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.63
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3