9-(3-hydroxypyridine-2-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 359806
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C(=O)(c1ncccc1O)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C20H25N5O3/c26-16-2-1-8-22-18(16)19(28)24-10-6-20(7-11-24)5-3-17(27)25(13-20)9-4-15-12-21-14-23-15/h1-2,8,12,14,26H,3-7,9-11,13H2,(H,21,23)
• InChIKey: TURROMCDHRAQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-hydroxypyridine-2-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(3-hydroxypyridine-2-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(3-hydroxypyridin-2-yl)carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.62613
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20374478
• LogD (pH = 7.4): 0.27293497
• Log P: 0.3276244
• Molar Refractivity: 103.2885 cm^3
• Polarizability: 39.339626 Å^3
• Polar Surface Area: 102.42 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: 0.22
• LOG S: -3.49
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 4