7-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 692953
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC3(OC(=O)N(C3)C)CC2)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H24N4O3/c1-21-12-19(26-18(21)24)8-11-23(13-19)14-6-9-22(10-7-14)17-20-15-4-2-3-5-16(15)25-17/h2-5,14H,6-13H2,1H3
• InChIKey: CTZNTJTYBLAAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 7-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 7-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3117718
• LogD (pH = 7.4): 0.39743918
• Log P: 1.704241
• Molar Refractivity: 96.4772 cm^3
• Polarizability: 38.30307 Å^3
• Polar Surface Area: 62.05 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: 2.38
• LOG S: -2.82
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 2