4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 486038
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C22H33N5O/c1-5-27-11-10-22(9-8-20(27)28)15-26(13-12-25(22)4)14-19-23-18-7-6-16(2)17(3)21(18)24-19/h6-7H,5,8-15H2,1-4H3,(H,23,24)
• InChIKey: ZVSWHFIDOMQDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.074448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2841555
• LogD (pH = 7.4): 0.77689856
• Log P: 2.020875
• Molar Refractivity: 113.3301 cm^3
• Polarizability: 44.93251 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.47
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3