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

• ChemBase ID: 601057
• Molecular Formular: C21H25FN2O5
• Molecular Mass: 404.4320032
• Monoisotopic Mass: 404.17475013
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1c(ccc(c1)F)OC)CC2
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)F
• InChI: InChI=1S/C21H25FN2O5/c1-29-17-5-4-14(22)10-15(17)19(26)23-8-6-21(7-9-23)11-16(20(27)28)24(12-21)18(25)13-2-3-13/h4-5,10,13,16H,2-3,6-9,11-12H2,1H3,(H,27,28)
• InChIKey: QRMVGADTWYRSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(5-fluoro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(5-fluoro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-(5-fluoro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.481694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6645421
• LogD (pH = 7.4): -2.036013
• Log P: 1.3447739
• Molar Refractivity: 102.0453 cm^3
• Polarizability: 38.967293 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -2.72
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4