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

• ChemBase ID: 505088
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: N1(C(=O)c2occc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1ccco1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H22N2O5/c21-15(12-3-4-12)19-7-5-18(6-8-19)10-13(17(23)24)20(11-18)16(22)14-2-1-9-25-14/h1-2,9,12-13H,3-8,10-11H2,(H,23,24)
• InChIKey: HCRGOZAFNLGKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.849906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2340312
• LogD (pH = 7.4): -2.8187656
• Log P: 0.41998988
• Molar Refractivity: 87.7566 cm^3
• Polarizability: 33.63793 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: 0.04
• LOG S: -3.07
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 3