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

• ChemBase ID: 316456
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1ncc(C(=O)C)cc1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)c1ccc(cn1)C(=O)C)C1CC1
• InChI: InChI=1S/C20H25N3O4/c1-13(24)15-4-5-17(21-11-15)22-8-6-20(7-9-22)10-16(19(26)27)23(12-20)18(25)14-2-3-14/h4-5,11,14,16H,2-3,6-10,12H2,1H3,(H,26,27)
• InChIKey: POZJUSNMODOMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-acetylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(5-acetylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(5-acetyl-2-pyridinyl)-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.550068
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.75434196
• LogD (pH = 7.4): -2.1681743
• Log P: -0.28774276
• Molar Refractivity: 99.4819 cm^3
• Polarizability: 37.837532 Å^3
• Polar Surface Area: 90.81 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -2.46
• Polar Surface Area: 90.81 Å^2