N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase ID: 865380
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)CN1C(=O)OC2(C1)CCNCC2)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C19H25N5O3/c1-22(11-16-21-14-5-3-4-6-15(14)23(16)2)17(25)12-24-13-19(27-18(24)26)7-9-20-10-8-19/h3-6,20H,7-13H2,1-2H3
• InChIKey: XSMYTVJTPSMIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC Traditional name: N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• Synonyms: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.345076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4321413
• LogD (pH = 7.4): -2.4025595
• Log P: -0.14167646
• Molar Refractivity: 99.4069 cm^3
• Polarizability: 39.84406 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -3.39
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4