1-(4-{2,7-diazaspiro[4.5]decane-2-carbonyl}piperidin-1-yl)-2-methoxyethan-1-one

• ChemBase ID: 789028
• Molecular Formular: C17H29N3O3
• Molecular Mass: 323.43046
• Monoisotopic Mass: 323.2208918
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)CC2(CC1)CNCCC2
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C17H29N3O3/c1-23-11-15(21)19-8-3-14(4-9-19)16(22)20-10-6-17(13-20)5-2-7-18-12-17/h14,18H,2-13H2,1H3
• InChIKey: WBDRLVKDMYGHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2,7-diazaspiro[4.5]decane-2-carbonyl}piperidin-1-yl)-2-methoxyethan-1-one
• IUPAC Traditional name: 1-(4-{2,7-diazaspiro[4.5]decane-2-carbonyl}piperidin-1-yl)-2-methoxyethanone
• Synonyms: 2-{[1-(methoxyacetyl)piperidin-4-yl]carbonyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1031685
• LogD (pH = 7.4): -3.4883742
• Log P: -0.8788032
• Molar Refractivity: 88.1971 cm^3
• Polarizability: 34.51325 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -2.95
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3