1-{2,7-diazaspiro[4.5]decan-7-yl}-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 829019
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCNC2)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H28N4O/c1-13-14(2)19-21(15(13)3)10-5-16(22)20-9-4-6-17(12-20)7-8-18-11-17/h18H,4-12H2,1-3H3
• InChIKey: YNYCDVAIGMHBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-diazaspiro[4.5]decan-7-yl}-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{2,7-diazaspiro[4.5]decan-7-yl}-3-(trimethylpyrazol-1-yl)propan-1-one
• Synonyms: 7-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4768877
• LogD (pH = 7.4): -2.3275201
• Log P: 0.76559865
• Molar Refractivity: 99.6303 cm^3
• Polarizability: 33.95796 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -2.9
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3