8-cyclopropanecarbonyl-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 431016
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: N1(C(=O)c2cocc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1)c1ccoc1
• InChI: InChI=1S/C18H22N2O5/c21-15(12-1-2-12)19-6-4-18(5-7-19)9-14(17(23)24)20(11-18)16(22)13-3-8-25-10-13/h3,8,10,12,14H,1-2,4-7,9,11H2,(H,23,24)
• InChIKey: PTBWGRPBEKJUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclopropanecarbonyl-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-cyclopropanecarbonyl-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(cyclopropylcarbonyl)-2-(3-furoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8258567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1772488
• LogD (pH = 7.4): -2.7503338
• Log P: 0.49998876
• Molar Refractivity: 87.8791 cm^3
• Polarizability: 33.634686 Å^3
• Polar Surface Area: 91.06 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: -0.13
• LOG S: -2.92
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 3