8-(4-cyclopentylpyrimidin-2-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 706093
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H21N3O3/c20-15-21-11-16(22-15)6-9-19(10-7-16)14-17-8-5-13(18-14)12-3-1-2-4-12/h5,8,12H,1-4,6-7,9-11H2
• InChIKey: SJURLHQFOCFBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-cyclopentylpyrimidin-2-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(4-cyclopentylpyrimidin-2-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-(4-cyclopentylpyrimidin-2-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7584076
• LogD (pH = 7.4): 2.767472
• Log P: 2.7675889
• Molar Refractivity: 80.7096 cm^3
• Polarizability: 31.014486 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.76
• LOG S: -3.77
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2