8-[(1-butyl-1H-1,3-benzodiazol-2-yl)methyl]-2-cyclopropyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 732321
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(nc2c(n1CCCC)cccc2)CN1CCC2(N=C(NC2=O)C2CC2)CC1
• Canonical SMILES: CCCCn1c(CN2CCC3(CC2)N=C(NC3=O)C2CC2)nc2c1cccc2
• InChI: InChI=1S/C22H29N5O/c1-2-3-12-27-18-7-5-4-6-17(18)23-19(27)15-26-13-10-22(11-14-26)21(28)24-20(25-22)16-8-9-16/h4-7,16H,2-3,8-15H2,1H3,(H,24,25,28)
• InChIKey: CBFNAQRDOOPYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-butyl-1H-1,3-benzodiazol-2-yl)methyl]-2-cyclopropyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-[(1-butyl-1,3-benzodiazol-2-yl)methyl]-2-cyclopropyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-[(1-butyl-1H-benzimidazol-2-yl)methyl]-2-cyclopropyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.184559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61802715
• LogD (pH = 7.4): 2.2362309
• Log P: 2.562209
• Molar Refractivity: 108.937 cm^3
• Polarizability: 43.46926 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.45
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 6