N-ethyl-2-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 765980
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)C1N(CC2(C1)CCNCC2)C)CC
• Canonical SMILES: CCN(C(=O)C1CC2(CN1C)CCNCC2)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H33N5O/c1-4-27(13-8-19-24-17-7-5-6-16(2)20(17)25-19)21(28)18-14-22(15-26(18)3)9-11-23-12-10-22/h5-7,18,23H,4,8-15H2,1-3H3,(H,24,25)
• InChIKey: XAUIHKLIWCHZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-methyl-N-[2-(4-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-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-ethyl-2-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.319372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.7362356
• LogD (pH = 7.4): -2.2259712
• Log P: 1.6175622
• Molar Refractivity: 112.4138 cm^3
• Polarizability: 45.01481 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