8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 355932
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1cc(ncn1)NCCO)CC2)C
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C16H25N5O3/c1-20-10-16(9-12(20)15(23)24)2-5-21(6-3-16)14-8-13(17-4-7-22)18-11-19-14/h8,11-12,22H,2-7,9-10H2,1H3,(H,23,24)(H,17,18,19)
• InChIKey: OAJLPSMGVXIDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.3035097
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.8819473
• LogD (pH = 7.4): -2.6528955
• Log P: -2.5440109
• Molar Refractivity: 93.0295 cm^3
• Polarizability: 34.170296 Å^3
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.67
• LOG S: -4.29
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 5