2-oxo-8-[2-(pyrrolidin-1-yl)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 707426
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)c(N2CCCC2)cccc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1ccccc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c24-17-13-15(19(26)27)20(21-17)7-11-23(12-8-20)18(25)14-5-1-2-6-16(14)22-9-3-4-10-22/h1-2,5-6,15H,3-4,7-13H2,(H,21,24)(H,26,27)
• InChIKey: ZAGUOVDIDGUWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-[2-(pyrrolidin-1-yl)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-8-[2-(pyrrolidin-1-yl)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 2-oxo-8-(2-pyrrolidin-1-ylbenzoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9525945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2725728
• LogD (pH = 7.4): -2.8742967
• Log P: 0.13149354
• Molar Refractivity: 100.5958 cm^3
• Polarizability: 37.832523 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.04
• LOG S: -2.33
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3