9-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 623334
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(oc1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)Cc2coc(n2)C)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-15-20-16(13-25-15)11-22-9-6-19(7-10-22)5-3-18(24)23(14-19)17-4-8-21(2)12-17/h13,17H,3-12,14H2,1-2H3
• InChIKey: HGDDLXZNVFZYSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.6216407
• LogD (pH = 7.4): -1.252039
• Log P: -0.08753968
• Molar Refractivity: 96.9764 cm^3
• Polarizability: 37.773914 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.11
• LOG S: -3.13
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3