3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]urea

• ChemBase ID: 860274
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCCC12N(CCC1)CCC2)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)NCCC12CCCN2CCC1
• InChI: InChI=1S/C19H27N5O/c1-2-17-22-15-6-5-14(13-16(15)23-17)21-18(25)20-10-9-19-7-3-11-24(19)12-4-8-19/h5-6,13H,2-4,7-12H2,1H3,(H,22,23)(H2,20,21,25)
• InChIKey: TVHAZNWXVZCGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]urea
• IUPAC Traditional name: 3-(2-ethyl-3H-1,3-benzodiazol-5-yl)-1-[2-(hexahydropyrrolizin-7a-yl)ethyl]urea
• Synonyms: N-(2-ethyl-1H-benzimidazol-6-yl)-N'-[2-(tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277234
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1148202
• LogD (pH = 7.4): -0.73021334
• Log P: 2.0846806
• Molar Refractivity: 99.9988 cm^3
• Polarizability: 39.06809 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.4
• LOG S: -3.74
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5