N-[(3R,4S)-1-[(4-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase ID: 458363
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C)Cc1ccc(C#N)cc1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C17H23N3O2/c1-12(2)15-9-20(10-16(15)19-17(22)11-21)8-14-5-3-13(7-18)4-6-14/h3-6,12,15-16,21H,8-11H2,1-2H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: JMZRUKPCDREULW-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(4-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(4-cyanophenyl)methyl]-4-isopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• Synonyms: N-[(3R*,4S*)-1-(4-cyanobenzyl)-4-isopropyl-3-pyrrolidinyl]-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.336174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5764269
• LogD (pH = 7.4): 0.19571319
• Log P: 1.1344666
• Molar Refractivity: 85.5507 cm^3
• Polarizability: 33.19524 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.12
• LOG S: -2.62
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 5