2-(1H-1,3-benzodiazole-5-carbonyl)-7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 693582
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C24H34N4O/c29-23(20-7-8-21-22(15-20)26-18-25-21)28-14-11-24(17-28)10-4-12-27(16-24)13-9-19-5-2-1-3-6-19/h7-8,15,18-19H,1-6,9-14,16-17H2,(H,25,26)
• InChIKey: FKBRQEJMMXZWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazole-5-carbonyl)-7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(1H-1,3-benzodiazole-5-carbonyl)-7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(1H-benzimidazol-5-ylcarbonyl)-7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.753089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0641073
• LogD (pH = 7.4): 1.2647325
• Log P: 3.5861769
• Molar Refractivity: 117.0449 cm^3
• Polarizability: 46.3064 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -5.13
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4