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

• ChemBase ID: 501291
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nc3c(n1CCCC)cccc3)CC2)N(C)C
• Canonical SMILES: CCCCn1c(CN2CCC3(CC2)N=C(NC3=O)N(C)C)nc2c1cccc2
• InChI: InChI=1S/C21H30N6O/c1-4-5-12-27-17-9-7-6-8-16(17)22-18(27)15-26-13-10-21(11-14-26)19(28)23-20(24-21)25(2)3/h6-9H,4-5,10-15H2,1-3H3,(H,23,24,28)
• InChIKey: VLJBQDIECOEKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.02681
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14960337
• LogD (pH = 7.4): 1.7231288
• Log P: 2.0456192
• Molar Refractivity: 110.4059 cm^3
• Polarizability: 43.487194 Å^3
• Polar Surface Area: 65.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.4
• Polar Surface Area: 65.76 Å^2
• Rotatable Bonds: 6