2-[N-cycloheptyl-1-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]acetic acid

• ChemBase ID: 846386
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c1(C(=O)N(CC(=O)O)C2CCCCCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)N(C1CCCCCC1)CC(=O)O
• InChI: InChI=1S/C17H24N2O4/c1-11-9-12(2)18-16(22)15(11)17(23)19(10-14(20)21)13-7-5-3-4-6-8-13/h9,13H,3-8,10H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: TZPPUJFJOYWEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-cycloheptyl-1-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]acetic acid
• IUPAC Traditional name: [N-cycloheptyl-1-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)formamido]acetic acid
• Synonyms: N-cycloheptyl-N-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1210656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.018098801
• LogD (pH = 7.4): -1.6739079
• Log P: 1.4117709
• Molar Refractivity: 87.5361 cm^3
• Polarizability: 33.070793 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -3.08
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4