3-methyl-3-phenyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}butanamide

• ChemBase ID: 606140
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: C(CC(=O)NCC[C@H]1NCCC1)(c1ccccc1)(C)C
• Canonical SMILES: O=C(CC(c1ccccc1)(C)C)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C17H26N2O/c1-17(2,14-7-4-3-5-8-14)13-16(20)19-12-10-15-9-6-11-18-15/h3-5,7-8,15,18H,6,9-13H2,1-2H3,(H,19,20)/t15-/m0/s1
• InChIKey: NZNBPKHATILBGZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}butanamide
• IUPAC Traditional name: 3-methyl-3-phenyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}butanamide
• Synonyms: 3-methyl-3-phenyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.248564
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0202049
• LogD (pH = 7.4): -0.9266416
• Log P: 2.2204833
• Molar Refractivity: 82.5102 cm^3
• Polarizability: 32.60876 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.17
• LOG S: -3.06
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6