8-{5-[(dimethylamino)methyl]pyridin-2-yl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 698386
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(CN(C)C)cc1)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2ccc(cn2)CN(C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-22(2)14-17-5-6-18(21-13-17)23-10-4-8-20(15-23)9-7-19(25)24(16-20)11-12-26-3/h5-6,13H,4,7-12,14-16H2,1-3H3
• InChIKey: PMSMGBFGSFVSCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{5-[(dimethylamino)methyl]pyridin-2-yl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-{5-[(dimethylamino)methyl]pyridin-2-yl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-{5-[(dimethylamino)methyl]-2-pyridinyl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4689993
• LogD (pH = 7.4): 0.3008944
• Log P: 1.3929468
• Molar Refractivity: 105.2375 cm^3
• Polarizability: 40.15819 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.99
• LOG S: -2.67
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6