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

• ChemBase ID: 750144
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1ncccn1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)c1ncccn1)C1CC1
• InChI: InChI=1S/C17H22N4O3/c22-14(12-2-3-12)21-11-17(10-13(21)15(23)24)4-8-20(9-5-17)16-18-6-1-7-19-16/h1,6-7,12-13H,2-5,8-11H2,(H,23,24)
• InChIKey: QDWMQIJOIDWVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-(2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9086554
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1042587
• LogD (pH = 7.4): -2.460504
• Log P: 0.33996364
• Molar Refractivity: 87.5328 cm^3
• Polarizability: 33.221684 Å^3
• Polar Surface Area: 86.63 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: 0.7
• LOG S: -2.21
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3