N-[(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 829863
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c12c(CN3C[C@H]([C@H](NC(=O)C)C3)c3ccc(cc3)OC)cccc1non2
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cccc2c1non2
• InChI: InChI=1S/C20H22N4O3/c1-13(25)21-19-12-24(10-15-4-3-5-18-20(15)23-27-22-18)11-17(19)14-6-8-16(26-2)9-7-14/h3-9,17,19H,10-12H2,1-2H3,(H,21,25)/t17-,19+/m0/s1
• InChIKey: YMRBVWRYQOILTH-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.308413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1931583
• LogD (pH = 7.4): 0.55638963
• Log P: 1.6901861
• Molar Refractivity: 101.6123 cm^3
• Polarizability: 39.974113 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.04
• LOG S: -3.61
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5