8-cyclopropanecarbonyl-2-(2,5-dimethylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 848426
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: c1(C(=O)N2C(C(=O)O)CC3(C2)CCN(C(=O)C2CC2)CC3)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H26N2O5/c1-12-9-15(13(2)27-12)18(24)22-11-20(10-16(22)19(25)26)5-7-21(8-6-20)17(23)14-3-4-14/h9,14,16H,3-8,10-11H2,1-2H3,(H,25,26)
• InChIKey: OYGXLUXABZTKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclopropanecarbonyl-2-(2,5-dimethylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-cyclopropanecarbonyl-2-(2,5-dimethylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(cyclopropylcarbonyl)-2-(2,5-dimethyl-3-furoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.018819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5923199
• LogD (pH = 7.4): -2.2490702
• Log P: 0.8991114
• Molar Refractivity: 98.1785 cm^3
• Polarizability: 37.143517 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: 0.79
• LOG S: -2.6
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 3