8-[2-(1H-1,3-benzodiazol-2-ylmethoxy)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 396606
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)COCc2nc3c([nH]2)cccc3)CCC1=O
• InChI: InChI=1S/C21H28N4O3/c1-2-24-14-21(10-8-19(24)26)9-5-11-25(15-21)20(27)13-28-12-18-22-16-6-3-4-7-17(16)23-18/h3-4,6-7H,2,5,8-15H2,1H3,(H,22,23)
• InChIKey: VDTWSERIFVXONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(1H-1,3-benzodiazol-2-ylmethoxy)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[2-(1H-1,3-benzodiazol-2-ylmethoxy)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(1H-benzimidazol-2-ylmethoxy)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.186095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6525354
• LogD (pH = 7.4): 0.7230514
• Log P: 0.72409874
• Molar Refractivity: 105.3195 cm^3
• Polarizability: 42.074562 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.97
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5