3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 863231
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(nc2c(n1C)cccc2)CN1C(=O)OC2(C1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1Cc1nc3c(n1C)cccc3)CCNCC2
• InChI: InChI=1S/C16H20N4O2/c1-19-13-5-3-2-4-12(13)18-14(19)10-20-11-16(22-15(20)21)6-8-17-9-7-16/h2-5,17H,6-11H2,1H3
• InChIKey: PTFMARZTUTXGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5501204
• LogD (pH = 7.4): -1.5209458
• Log P: 0.7399307
• Molar Refractivity: 81.7067 cm^3
• Polarizability: 33.102833 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -2.3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2