7-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 460606
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(C(=O)N2CC3(CNCC3)CCC2)c2nc([nH]c2ccc1)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C17H22N4O/c1-12-19-14-5-2-4-13(15(14)20-12)16(22)21-9-3-6-17(11-21)7-8-18-10-17/h2,4-5,18H,3,6-11H2,1H3,(H,19,20)
• InChIKey: ZNJNZVDYESNVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 2
• Log P: 0.15
• LOG S: -2.81

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.633924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5892947
• LogD (pH = 7.4): -2.2509677
• Log P: 0.42847225
• Molar Refractivity: 85.7679 cm^3
• Polarizability: 34.052124 Å^3
• Polar Surface Area: 61.02 Å^2