(2S)-2-amino-N-butyl-N-cycloheptyl-3-methoxypropanamide

• ChemBase ID: 762256
• Molecular Formular: C15H30N2O2
• Molecular Mass: 270.4109
• Monoisotopic Mass: 270.23072821
• SMILES: C(=O)(N(C1CCCCCC1)CCCC)[C@@H](N)COC
• Canonical SMILES: CCCCN(C(=O)[C@H](COC)N)C1CCCCCC1
• InChI: InChI=1S/C15H30N2O2/c1-3-4-11-17(15(18)14(16)12-19-2)13-9-7-5-6-8-10-13/h13-14H,3-12,16H2,1-2H3/t14-/m0/s1
• InChIKey: ASNSZPBWIGWKGU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-butyl-N-cycloheptyl-3-methoxypropanamide
• IUPAC Traditional name: (2S)-2-amino-N-butyl-N-cycloheptyl-3-methoxypropanamide
• Synonyms: (2S)-2-amino-N-butyl-N-cycloheptyl-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.168976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.053407643
• LogD (pH = 7.4): 1.7273567
• Log P: 2.225653
• Molar Refractivity: 77.8966 cm^3
• Polarizability: 31.05375 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -3.72
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 7