2-[3-(dimethylamino)propyl]-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 642829
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c1(nonc1C)CN1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)Cc2nonc2C)CCC1=O)C
• InChI: InChI=1S/C18H31N5O2/c1-15-16(20-25-19-15)13-22-11-7-18(8-12-22)6-5-17(24)23(14-18)10-4-9-21(2)3/h4-14H2,1-3H3
• InChIKey: DYFKMWIJOAKKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(dimethylamino)propyl]-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(dimethylamino)propyl]-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.4233313
• LogD (pH = 7.4): -2.4579098
• Log P: -0.3205225
• Molar Refractivity: 99.0872 cm^3
• Polarizability: 37.644863 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.31
• LOG S: -3.32
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6