7-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 500395
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C1(=O)N(CC2(O1)CN(C1CCN(c3cc4c(OCO4)cc3)CC1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O4/c1-20-11-19(26-18(20)23)6-9-22(12-19)14-4-7-21(8-5-14)15-2-3-16-17(10-15)25-13-24-16/h2-3,10,14H,4-9,11-13H2,1H3
• InChIKey: HWTSITCWZRZBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 7-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 7-[1-(1,3-benzodioxol-5-yl)-4-piperidinyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9757725
• LogD (pH = 7.4): -0.45771235
• Log P: 1.2966049
• Molar Refractivity: 96.1057 cm^3
• Polarizability: 37.306362 Å^3
• Polar Surface Area: 54.48 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: 2.06
• LOG S: -2.57
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 2