9-(1H-imidazole-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 326430
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncc[nH]1)CC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C20H25N5O2/c26-17-4-6-20(15-25(17)12-5-16-3-1-2-9-21-16)7-13-24(14-8-20)19(27)18-22-10-11-23-18/h1-3,9-11H,4-8,12-15H2,(H,22,23)
• InChIKey: YWNBHWCKEAIPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1H-imidazole-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1H-imidazole-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(1H-imidazol-2-ylcarbonyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.825322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19386126
• LogD (pH = 7.4): 0.23796113
• Log P: 0.24014176
• Molar Refractivity: 101.1568 cm^3
• Polarizability: 38.70883 Å^3
• Polar Surface Area: 82.19 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: -0.01
• LOG S: -1.88
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4