N-[(6-hydroxypyrimidin-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 631037
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: N1(C(C(=O)NCc2cc(ncn2)O)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1ncnc(c1)O)CCNCC2
• InChI: InChI=1S/C15H23N5O2/c1-20-9-15(2-4-16-5-3-15)7-12(20)14(22)17-8-11-6-13(21)19-10-18-11/h6,10,12,16H,2-5,7-9H2,1H3,(H,17,22)(H,18,19,21)
• InChIKey: CJKIHHHJPHUQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[(6-hydroxy-4-pyrimidinyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.69308
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.208647
• LogD (pH = 7.4): -3.9685159
• Log P: -0.6863893
• Molar Refractivity: 83.2269 cm^3
• Polarizability: 32.223618 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.47
• LOG S: -0.63
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 3