(2R)-2-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpropanamide

• ChemBase ID: 776647
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C(=O)(N(CC1(CO)CCC1)C)[C@H](NC(=O)C)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)[C@H](NC(=O)C)C)C
• InChI: InChI=1S/C12H22N2O3/c1-9(13-10(2)16)11(17)14(3)7-12(8-15)5-4-6-12/h9,15H,4-8H2,1-3H3,(H,13,16)/t9-/m1/s1
• InChIKey: ZJUMKKXGEGTRHZ-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpropanamide
• IUPAC Traditional name: (2R)-2-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpropanamide
• Synonyms: N~2~-acetyl-N~1~-{[1-(hydroxymethyl)cyclobutyl]methyl}-N~1~-methyl-D-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.078033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.79707956
• LogD (pH = 7.4): -0.7970804
• Log P: -0.79707956
• Molar Refractivity: 64.2725 cm^3
• Polarizability: 25.179947 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.84
• LOG S: -1.56
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5