7-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 713552
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C1(=O)OC2(CN(C3CCN(c4cc5c(OCO5)cc4)CC3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O4/c23-18-20-11-19(26-18)6-1-7-22(12-19)14-4-8-21(9-5-14)15-2-3-16-17(10-15)25-13-24-16/h2-3,10,14H,1,4-9,11-13H2,(H,20,23)
• InChIKey: GNVYOBUWCUGASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[1-(1,3-benzodioxol-5-yl)-4-piperidinyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.152107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6683329
• LogD (pH = 7.4): -0.13274674
• Log P: 1.5902915
• Molar Refractivity: 95.8536 cm^3
• Polarizability: 37.306362 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.51
• LOG S: -2.96
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 2