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

• ChemBase ID: 497987
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(C(=O)Cn1nccc1)CC2
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)C(=O)Cn1cccn1
• InChI: InChI=1S/C21H26N4O3/c1-17(18-6-3-2-4-7-18)14-24-16-21(28-20(24)27)8-12-23(13-9-21)19(26)15-25-11-5-10-22-25/h2-7,10-11,17H,8-9,12-16H2,1H3
• InChIKey: LNMLHVRZCIOOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5227289
• LogD (pH = 7.4): 1.5228398
• Log P: 1.5228412
• Molar Refractivity: 115.7673 cm^3
• Polarizability: 40.49573 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -4.21
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5