8-(4-aminopyrimidin-2-yl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 837884
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(nc(ccn1)N)N1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2nccc(n2)N)CCC1=O
• InChI: InChI=1S/C16H25N5O2/c17-13-4-7-18-15(19-13)21-8-1-5-16(12-21)6-3-14(23)20(11-16)9-2-10-22/h4,7,22H,1-3,5-6,8-12H2,(H2,17,18,19)
• InChIKey: PZGWESJJKDDPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyrimidin-2-yl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-aminopyrimidin-2-yl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(4-amino-2-pyrimidinyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2500235
• LogD (pH = 7.4): -0.174152
• Log P: 0.012405442
• Molar Refractivity: 90.2766 cm^3
• Polarizability: 33.31805 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.44
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4