1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one

• ChemBase ID: 659078
• Molecular Formular: C21H40N4O
• Molecular Mass: 364.5685
• Monoisotopic Mass: 364.32021192
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)CC1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C21H40N4O/c1-19(2)14-17(15-20(3,4)22-19)13-18(26)25-9-7-21(8-10-25)16-23(5)11-12-24(21)6/h17,22H,7-16H2,1-6H3
• InChIKey: JBQJVMLPIWYRLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• Synonyms: 1,4-dimethyl-9-[(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.5288243
• LogD (pH = 7.4): -3.5028317
• Log P: 0.901241
• Molar Refractivity: 108.7708 cm^3
• Polarizability: 43.0178 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.81
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 2