3-(1H-1,3-benzodiazol-1-yl)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one

• ChemBase ID: 454379
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC(C)(C)C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C23H34N4O/c1-22(2,3)15-25-12-6-10-23(16-25)11-14-26(17-23)21(28)9-13-27-18-24-19-7-4-5-8-20(19)27/h4-5,7-8,18H,6,9-17H2,1-3H3
• InChIKey: CXAWBVQIUOPZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one
• Synonyms: 2-[3-(1H-benzimidazol-1-yl)propanoyl]-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.84
• LOG S: -3.44

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.70354867
• LogD (pH = 7.4): 0.8003624
• Log P: 3.008672
• Molar Refractivity: 113.1887 cm^3
• Polarizability: 45.417435 Å^3
• Polar Surface Area: 41.37 Å^2