2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 571754
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncccn1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)c1ncccn1
• InChI: InChI=1S/C18H24N6O/c25-16-3-6-18(12-23(16)10-4-15-11-19-14-22-15)5-1-9-24(13-18)17-20-7-2-8-21-17/h2,7-8,11,14H,1,3-6,9-10,12-13H2,(H,19,22)
• InChIKey: ZJQJSLNDIAQHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.010261807
• LogD (pH = 7.4): 0.74946994
• Log P: 0.80150384
• Molar Refractivity: 95.8496 cm^3
• Polarizability: 36.108715 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.72
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4