9-(2-aminopyrimidin-4-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 545056
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCCO)CC2)ccnc1N
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2ccnc(n2)N)CCC1=O
• InChI: InChI=1S/C16H25N5O2/c17-15-18-7-3-13(19-15)20-9-5-16(6-10-20)4-2-14(23)21(12-16)8-1-11-22/h3,7,22H,1-2,4-6,8-12H2,(H2,17,18,19)
• InChIKey: IJWXREDHWFOXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-aminopyrimidin-4-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-aminopyrimidin-4-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-aminopyrimidin-4-yl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.880894
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.460457
• LogD (pH = 7.4): -0.3924032
• Log P: -0.14350201
• Molar Refractivity: 90.4306 cm^3
• Polarizability: 33.317886 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: 0.01
• LOG S: -2.85
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4