9-(1H-1,3-benzodiazol-2-ylmethyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 327154
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1c([nH]c2c1cccc2)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2nc3c([nH]2)cccc3)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-27-14-4-11-25-16-21(8-7-20(25)26)9-12-24(13-10-21)15-19-22-17-5-2-3-6-18(17)23-19/h2-3,5-6H,4,7-16H2,1H3,(H,22,23)
• InChIKey: MAEBRMURQQTTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1H-1,3-benzodiazol-2-ylmethyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1H-1,3-benzodiazol-2-ylmethyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(1H-benzimidazol-2-ylmethyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83035207
• LogD (pH = 7.4): 0.80916387
• Log P: 1.1715947
• Molar Refractivity: 105.9092 cm^3
• Polarizability: 42.3987 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.73
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6