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

• ChemBase ID: 648447
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1N(CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1nc3c([nH]1)cccc3)CCN(CC2)C
• InChI: InChI=1S/C22H33N5O/c1-3-12-27-16-22(9-13-26(2)14-10-22)15-19(27)21(28)23-11-8-20-24-17-6-4-5-7-18(17)25-20/h4-7,19H,3,8-16H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: FVTBYQGNJDODAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.813047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.788656
• LogD (pH = 7.4): -2.0250213
• Log P: 1.789209
• Molar Refractivity: 112.2946 cm^3
• Polarizability: 45.094326 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.76
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6