8-({4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 523149
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(C(=O)COc2ccc(CN3CCC4(CC(=O)NC4)CC3)cc2)CCOCC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N3O4/c25-19-13-21(16-22-19)5-7-23(8-6-21)14-17-1-3-18(4-2-17)28-15-20(26)24-9-11-27-12-10-24/h1-4H,5-16H2,(H,22,25)
• InChIKey: XTYQZDXZETUCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-({4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{4-[2-(4-morpholinyl)-2-oxoethoxy]benzyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.557766
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1361074
• LogD (pH = 7.4): -1.4242084
• Log P: -0.1268377
• Molar Refractivity: 105.503 cm^3
• Polarizability: 41.094162 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.52
• LOG S: -2.89
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5