2-(3-methoxypropyl)-9-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 495655
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC3(CN(C(=O)CC3)CCCOC)CC1)cc2)C
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2ccc3c(c2)nc([nH]3)C)CCC1=O
• InChI: InChI=1S/C22H30N4O3/c1-16-23-18-5-4-17(14-19(18)24-16)21(28)25-11-8-22(9-12-25)7-6-20(27)26(15-22)10-3-13-29-2/h4-5,14H,3,6-13,15H2,1-2H3,(H,23,24)
• InChIKey: AJMHSJKAFCCQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-9-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-9-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-9-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.204134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2958526
• LogD (pH = 7.4): 0.57292855
• Log P: 0.5780887
• Molar Refractivity: 111.352 cm^3
• Polarizability: 43.624565 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: 0.22
• LOG S: -3.6
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5