[9-(4-aminopyrimidin-2-yl)-3-(2-ethoxyethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 645675
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: n1c(N2CCC3(C(CN(CC3)CCOCC)CO)CC2)nccc1N
• Canonical SMILES: CCOCCN1CCC2(C(C1)CO)CCN(CC2)c1nccc(n1)N
• InChI: InChI=1S/C18H31N5O2/c1-2-25-12-11-22-8-4-18(15(13-22)14-24)5-9-23(10-6-18)17-20-7-3-16(19)21-17/h3,7,15,24H,2,4-6,8-14H2,1H3,(H2,19,20,21)
• InChIKey: XBNAICFFBPJFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(4-aminopyrimidin-2-yl)-3-(2-ethoxyethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-(4-aminopyrimidin-2-yl)-3-(2-ethoxyethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [9-(4-aminopyrimidin-2-yl)-3-(2-ethoxyethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413742
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.0209713
• LogD (pH = 7.4): -1.5042402
• Log P: 0.56231636
• Molar Refractivity: 101.895 cm^3
• Polarizability: 37.98645 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -1.79
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6