8-cyclopropanecarbonyl-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 313579
• Molecular Formular: C20H25FN2O3
• Molecular Mass: 360.4225032
• Monoisotopic Mass: 360.18492089
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccc(cc1)F)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H25FN2O3/c21-16-5-1-14(2-6-16)12-23-13-20(11-17(23)19(25)26)7-9-22(10-8-20)18(24)15-3-4-15/h1-2,5-6,15,17H,3-4,7-13H2,(H,25,26)
• InChIKey: CATQQADDHOVLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclopropanecarbonyl-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-cyclopropanecarbonyl-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(cyclopropylcarbonyl)-2-(4-fluorobenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4617655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5837978
• LogD (pH = 7.4): -0.58806384
• Log P: -0.5838316
• Molar Refractivity: 95.253 cm^3
• Polarizability: 36.866417 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -5.21
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4