11-(1H-1,3-benzodiazole-5-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 834379
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H27N5O/c1-22-10-6-19(7-11-22)13-24(9-3-8-23(19)2)18(25)15-4-5-16-17(12-15)21-14-20-16/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,20,21)
• InChIKey: WIZNXOZQKARMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(1H-1,3-benzodiazole-5-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-(1H-1,3-benzodiazole-5-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-(1H-benzimidazol-5-ylcarbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.749358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1854663
• LogD (pH = 7.4): -1.448751
• Log P: 0.41515058
• Molar Refractivity: 100.0965 cm^3
• Polarizability: 39.341003 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.41
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 1