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

• ChemBase ID: 385437
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(=O)c2cc(O)ccc2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C21H26N4O3/c26-18-4-1-3-16(11-18)20(28)25-9-2-7-21(14-25)8-5-19(27)24(13-21)10-6-17-12-22-15-23-17/h1,3-4,11-12,15,26H,2,5-10,13-14H2,(H,22,23)
• InChIKey: GCHXZWBNDNLUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8206215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14338328
• LogD (pH = 7.4): 0.86444557
• Log P: 0.93261147
• Molar Refractivity: 105.6634 cm^3
• Polarizability: 40.20216 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -2.92
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4