8-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 546441
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c([nH]c2c1cc(CC(=O)N1CCC3(CC(=O)NC3)CC1)cc2)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H22N4O2/c1-12-20-14-3-2-13(8-15(14)21-12)9-17(24)22-6-4-18(5-7-22)10-16(23)19-11-18/h2-3,8H,4-7,9-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: WWEZJXUJAFDJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6697235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.87947047
• LogD (pH = 7.4): -0.15325506
• Log P: -0.12297485
• Molar Refractivity: 89.9968 cm^3
• Polarizability: 35.775307 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.07
• LOG S: -2.5
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2