9-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 502085
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: c1(C(=O)N2CCC3(CC2)CCOCC3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C17H27N3O2/c1-3-8-20-13-15(14(2)18-20)16(21)19-9-4-17(5-10-19)6-11-22-12-7-17/h13H,3-12H2,1-2H3
• InChIKey: IWJQISLASZPMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-(3-methyl-1-propylpyrazole-4-carbonyl)-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3245809
• LogD (pH = 7.4): 1.3247131
• Log P: 1.3247148
• Molar Refractivity: 98.4123 cm^3
• Polarizability: 32.999905 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.91
• LOG S: -2.21
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3