8-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 557930
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)Cn1c(=O)cccc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H27N3O4/c1-2-8-22-14-19(12-15(22)18(25)26)6-10-20(11-7-19)17(24)13-21-9-4-3-5-16(21)23/h3-5,9,15H,2,6-8,10-14H2,1H3,(H,25,26)
• InChIKey: KMJQLBDJTVNARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[2-(2-oxopyridin-1-yl)acetyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(2-oxo-1(2H)-pyridinyl)acetyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6736505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.41072
• LogD (pH = 7.4): -2.4108958
• Log P: -2.4106896
• Molar Refractivity: 98.6803 cm^3
• Polarizability: 37.5496 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -4.25
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 5