2-[2-(dimethylamino)ethyl]-8-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 738354
• Molecular Formular: C21H34N4O3
• Molecular Mass: 390.51966
• Monoisotopic Mass: 390.26309097
• SMILES: c1(c(c(ncc1CO)C)O)CN1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCCC2(C1)CCC(=O)N(C2)CCN(C)C)O)C
• InChI: InChI=1S/C21H34N4O3/c1-16-20(28)18(17(13-26)11-22-16)12-24-8-4-6-21(14-24)7-5-19(27)25(15-21)10-9-23(2)3/h11,26,28H,4-10,12-15H2,1-3H3
• InChIKey: CFRCNXREBRVDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-8-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-8-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-8-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.00709
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.0442824
• LogD (pH = 7.4): -2.5794964
• Log P: -1.1140647
• Molar Refractivity: 110.8593 cm^3
• Polarizability: 42.843273 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.1
• LOG S: -3.44
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 6