3-[N-(propan-2-yl)-1-(2,2,3,3-tetramethylcyclopropyl)formamido]propanamide

• ChemBase ID: 774903
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: C1(C(C1(C)C)(C)C)C(=O)N(CCC(=O)N)C(C)C
• Canonical SMILES: CC(N(C(=O)C1C(C1(C)C)(C)C)CCC(=O)N)C
• InChI: InChI=1S/C14H26N2O2/c1-9(2)16(8-7-10(15)17)12(18)11-13(3,4)14(11,5)6/h9,11H,7-8H2,1-6H3,(H2,15,17)
• InChIKey: RRYRLGSTKNQQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(propan-2-yl)-1-(2,2,3,3-tetramethylcyclopropyl)formamido]propanamide
• IUPAC Traditional name: 3-[N-isopropyl-1-(2,2,3,3-tetramethylcyclopropyl)formamido]propanamide
• Synonyms: N~3~-isopropyl-N~3~-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.0524288
• Log P: 1.0524288
• Molar Refractivity: 71.4795 cm^3
• Polarizability: 28.206182 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.725687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0524266

供应商提供(Chembridge)

• Log P: 1.42
• LOG S: -2.27
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1