8-(1H-1,3-benzodiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 564404
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c([nH]c2c1cccc2)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H20N4O2/c21-15-17-11-16(22-15)6-3-8-20(9-7-16)10-14-18-12-4-1-2-5-13(12)19-14/h1-2,4-5H,3,6-11H2,(H,17,21)(H,18,19)
• InChIKey: XBWAFOWEUWTEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-1,3-benzodiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(1H-1,3-benzodiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(1H-benzimidazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9330607
• LogD (pH = 7.4): 0.75239605
• Log P: 1.1929892
• Molar Refractivity: 81.8526 cm^3
• Polarizability: 33.183636 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -2.19
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 2