N-[(3R,4S)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidin-3-yl]acetamide

• ChemBase ID: 721532
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)CN2CCCCCC2)C[C@@H]([C@H](C1)NC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-16(24)21-19-14-23(13-18(19)17-9-5-4-6-10-17)20(25)15-22-11-7-2-3-8-12-22/h4-6,9-10,18-19H,2-3,7-8,11-15H2,1H3,(H,21,24)/t18-,19+/m1/s1
• InChIKey: AYYRQUDXGNDVGM-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[2-(azepan-1-yl)acetyl]-4-phenylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3R*,4S*)-1-(1-azepanylacetyl)-4-phenyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.874238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5304576
• LogD (pH = 7.4): 0.24133602
• Log P: 1.1866893
• Molar Refractivity: 98.9029 cm^3
• Polarizability: 38.594063 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.94
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4