N-ethyl-2-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 576722
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)C1N(CC2(C1)CCNCC2)C)CC
• Canonical SMILES: CCN(C(=O)C1CC2(CN1C)CCNCC2)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C22H33N5O/c1-4-27(12-7-20-24-17-6-5-16(2)13-18(17)25-20)21(28)19-14-22(15-26(19)3)8-10-23-11-9-22/h5-6,13,19,23H,4,7-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: OWWCEDUZNHZAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-ethyl-2-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-ethyl-2-methyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.083703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.7811446
• LogD (pH = 7.4): -2.2206643
• Log P: 1.6049908
• Molar Refractivity: 112.4138 cm^3
• Polarizability: 45.01308 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.63
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5