8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 481283
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1c(nc(nc1)C1CC1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1cnc(nc1C)C1CC1)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-10-12(9-19-15(20-10)11-2-3-11)16(24)22-6-4-18(5-7-22)13(17(25)26)8-14(23)21-18/h9,11,13H,2-8H2,1H3,(H,21,23)(H,25,26)
• InChIKey: NNLNYZQKTUPRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5734577
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7070248
• LogD (pH = 7.4): -4.168404
• Log P: -0.9099326
• Molar Refractivity: 91.9056 cm^3
• Polarizability: 34.825325 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.95
• LOG S: -1.46
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 3