N-[(3R,4S)-4-cyclopropyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase ID: 834322
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ncc(cc1)CC)C(COC)(C)C
• Canonical SMILES: COCC(C(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(cn1)CC)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-5-15-6-9-17(22-10-15)11-24-12-18(16-7-8-16)19(13-24)23-20(25)21(2,3)14-26-4/h6,9-10,16,18-19H,5,7-8,11-14H2,1-4H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: HNQVTQKJLVLMJT-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78706443
• LogD (pH = 7.4): 2.3469286
• Log P: 2.615574
• Molar Refractivity: 103.5161 cm^3
• Polarizability: 40.783623 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -1.98
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8