9-methyl-3-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 553596
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: n1c(occ1CN1CCC2(CCN(C(=O)CC2)C)CC1)C(C)C
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C18H29N3O2/c1-14(2)17-19-15(13-23-17)12-21-10-7-18(8-11-21)5-4-16(22)20(3)9-6-18/h13-14H,4-12H2,1-3H3
• InChIKey: HFNWFZKIFIPSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6399552
• LogD (pH = 7.4): 1.0452089
• Log P: 1.4777973
• Molar Refractivity: 90.3471 cm^3
• Polarizability: 35.130184 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.01
• LOG S: -2.39
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3