2-[7-(hydroxymethyl)-9-(pyrimidin-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-ol

• ChemBase ID: 703550
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: N1(c2ncccn2)CC(C2(CC1)CCN(CC2)CCO)CO
• Canonical SMILES: OCCN1CCC2(CC1)CCN(CC2CO)c1ncccn1
• InChI: InChI=1S/C16H26N4O2/c21-11-10-19-7-2-16(3-8-19)4-9-20(12-14(16)13-22)15-17-5-1-6-18-15/h1,5-6,14,21-22H,2-4,7-13H2
• InChIKey: XNJPCHUCGLZATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(hydroxymethyl)-9-(pyrimidin-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-ol
• IUPAC Traditional name: 2-[7-(hydroxymethyl)-9-(pyrimidin-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanol
• Synonyms: 2-[7-(hydroxymethyl)-9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undec-3-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192748
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4388025
• LogD (pH = 7.4): -1.8759888
• Log P: -0.20314969
• Molar Refractivity: 87.3813 cm^3
• Polarizability: 33.09483 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -0.95
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4