3-butanamido-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide

• ChemBase ID: 524024
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C(=O)(NC[C@@H]1NCCC1)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NC[C@H]1CCCN1
• InChI: InChI=1S/C16H23N3O2/c1-2-5-15(20)19-13-7-3-6-12(10-13)16(21)18-11-14-8-4-9-17-14/h3,6-7,10,14,17H,2,4-5,8-9,11H2,1H3,(H,18,21)(H,19,20)/t14-/m1/s1
• InChIKey: JRKYIKOQSGTJBD-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide
• IUPAC Traditional name: 3-butanamido-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide
• Synonyms: 3-(butyrylamino)-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.77094
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7039746
• LogD (pH = 7.4): -1.3683349
• Log P: 1.5315381
• Molar Refractivity: 84.0596 cm^3
• Polarizability: 31.727678 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.73
• LOG S: -2.79
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6