2-(cyclopropylmethyl)-8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 505212
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC2(CN(C(=O)CC2)CC2CC2)CCC1)C
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H31N3O2/c1-15-10-22-18(16(2)20(15)26)12-23-9-3-7-21(13-23)8-6-19(25)24(14-21)11-17-4-5-17/h10,17H,3-9,11-14H2,1-2H3,(H,22,26)
• InChIKey: ZIUUROBUCAZUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(cyclopropylmethyl)-8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(cyclopropylmethyl)-8-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5246674
• LogD (pH = 7.4): 1.2055274
• Log P: 1.74979
• Molar Refractivity: 104.3703 cm^3
• Polarizability: 39.952007 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.59
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4