8-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 564552
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(N(CC)C)ccn1)CC2
• Canonical SMILES: CCN(c1ccnc(n1)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C17H25N5O3/c1-4-20(2)13-5-8-18-16(19-13)22-9-6-17(7-10-22)12(15(24)25)11-14(23)21(17)3/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,24,25)
• InChIKey: MHOKDUSRAJROTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7244961
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0210838
• LogD (pH = 7.4): -1.5722369
• Log P: -1.0017197
• Molar Refractivity: 95.1807 cm^3
• Polarizability: 35.090115 Å^3
• Polar Surface Area: 89.87 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: 2.08
• LOG S: -3.51
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4