8-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 583868
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C1CCN(c3cc4c(OCO4)cc3)CC1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27N3O4/c1-21-13-20(27-19(21)24)6-10-23(11-7-20)15-4-8-22(9-5-15)16-2-3-17-18(12-16)26-14-25-17/h2-3,12,15H,4-11,13-14H2,1H3
• InChIKey: VFPNXLSODQRMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9255413
• LogD (pH = 7.4): -0.42056832
• Log P: 1.3565646
• Molar Refractivity: 100.9711 cm^3
• Polarizability: 39.1413 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: 2.61
• LOG S: -3.14
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 2