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

• ChemBase ID: 721971
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: N1(C(=O)c2c(occ2)C)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1ccoc1C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H24N2O5/c1-12-14(4-9-26-12)17(23)21-11-19(10-15(21)18(24)25)5-7-20(8-6-19)16(22)13-2-3-13/h4,9,13,15H,2-3,5-8,10-11H2,1H3,(H,24,25)
• InChIKey: XQIPDMNDXVJOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9294696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87776333
• LogD (pH = 7.4): -2.498572
• Log P: 0.6995501
• Molar Refractivity: 93.0288 cm^3
• Polarizability: 35.38906 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: 0.33
• LOG S: -3.42
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 3