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

• ChemBase ID: 633656
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N4O3/c23-16(7-6-15-20-13-4-1-2-5-14(13)21-15)22-10-3-8-18(9-11-22)12-19-17(24)25-18/h1-2,4-5H,3,6-12H2,(H,19,24)(H,20,21)
• InChIKey: BHTIUFMUVJUBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.787994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5330681
• LogD (pH = 7.4): 0.76276016
• Log P: 0.766763
• Molar Refractivity: 90.9325 cm^3
• Polarizability: 36.557247 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -3.16
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 3