8-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 511328
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: C(=O)(N1CCC2(OC(=O)OC2)CC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H19N3O4/c22-16(20-9-5-18(6-10-20)13-24-17(23)25-18)15-4-1-3-14(11-15)12-21-8-2-7-19-21/h1-4,7-8,11H,5-6,9-10,12-13H2
• InChIKey: BBVGKRLRETUPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[3-(pyrazol-1-ylmethyl)benzoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5541679
• LogD (pH = 7.4): 1.5542898
• Log P: 1.5542914
• Molar Refractivity: 100.8658 cm^3
• Polarizability: 34.269806 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.27
• LOG S: -2.77
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3