1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(1-propyl-1H-1,2,3,4-tetrazol-5-yl)urea

• ChemBase ID: 492044
• Molecular Formular: C12H21N7O
• Molecular Mass: 279.34144
• Monoisotopic Mass: 279.18075833
• SMILES: c1(n(nnn1)CCC)NC(=O)NC1CN2CCC1CC2
• Canonical SMILES: CCCn1nnnc1NC(=O)NC1CN2CCC1CC2
• InChI: InChI=1S/C12H21N7O/c1-2-5-19-11(15-16-17-19)14-12(20)13-10-8-18-6-3-9(10)4-7-18/h9-10H,2-8H2,1H3,(H2,13,14,15,17,20)
• InChIKey: OHDNIJHBLRDYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(1-propyl-1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC Traditional name: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(1-propyl-1,2,3,4-tetrazol-5-yl)urea
• Synonyms: N-1-azabicyclo[2.2.2]oct-3-yl-N'-(1-propyl-1H-tetrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8290825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9576048
• LogD (pH = 7.4): -0.22943805
• Log P: 0.08598405
• Molar Refractivity: 88.6872 cm^3
• Polarizability: 28.04945 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.32
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4