N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase ID: 517816
• Molecular Formular: C15H19Cl2N3O2
• Molecular Mass: 344.23626
• Monoisotopic Mass: 343.08543222
• SMILES: c1(CN2C[C@@H]([C@@H](NC(=O)CO)C2)C2CC2)c(Cl)cncc1Cl
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C15H19Cl2N3O2/c16-12-3-18-4-13(17)11(12)6-20-5-10(9-1-2-9)14(7-20)19-15(22)8-21/h3-4,9-10,14,21H,1-2,5-8H2,(H,19,22)/t10-,14+/m1/s1
• InChIKey: NQHXIROLOOEYDZ-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(3,5-dichloro-4-pyridinyl)methyl]-3-pyrrolidinyl}-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.476679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42503667
• LogD (pH = 7.4): 0.72503036
• Log P: 0.8050615
• Molar Refractivity: 85.4796 cm^3
• Polarizability: 33.60103 Å^3
• Polar Surface Area: 65.46 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: 1.38
• LOG S: -2.89
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5