3-(pentan-2-yl)-8-[3-(1H-pyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 769127
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCn1nccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCn1cccn1)C
• InChI: InChI=1S/C18H28N4O3/c1-3-5-15(2)22-14-18(25-17(22)24)7-12-20(13-8-18)16(23)6-11-21-10-4-9-19-21/h4,9-10,15H,3,5-8,11-14H2,1-2H3
• InChIKey: DBDAQOGMNGVWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentan-2-yl)-8-[3-(1H-pyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(pentan-2-yl)-8-[3-(pyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(1-methylbutyl)-8-[3-(1H-pyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1220859
• LogD (pH = 7.4): 1.1222192
• Log P: 1.1222209
• Molar Refractivity: 104.9199 cm^3
• Polarizability: 36.448673 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.59
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6