2-cyclopropyl-9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 593971
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(=O)c(c[nH]1)C)C)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H29N3O2/c1-14-11-21-17(15(2)19(14)25)12-22-9-7-20(8-10-22)6-5-18(24)23(13-20)16-3-4-16/h11,16H,3-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: GKVVPUKYEDXHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-9-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1069314
• LogD (pH = 7.4): 0.6457592
• Log P: 1.2788697
• Molar Refractivity: 99.7935 cm^3
• Polarizability: 38.110912 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -2.93
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3