2-(1H-1,3-benzodiazole-5-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 378131
• Molecular Formular: C26H32N4O
• Molecular Mass: 416.55848
• Monoisotopic Mass: 416.25761166
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C26H32N4O/c1-19(2)21-6-4-20(5-7-21)15-29-12-3-10-26(16-29)11-13-30(17-26)25(31)22-8-9-23-24(14-22)28-18-27-23/h4-9,14,18-19H,3,10-13,15-17H2,1-2H3,(H,27,28)
• InChIKey: GMMBXPOQZVVMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazole-5-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(1H-1,3-benzodiazole-5-carbonyl)-7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(1H-benzimidazol-5-ylcarbonyl)-7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.749364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8482212
• LogD (pH = 7.4): 2.5852137
• Log P: 4.074761
• Molar Refractivity: 125.4253 cm^3
• Polarizability: 49.202248 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: 4.7
• LOG S: -5.57
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3