1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase ID: 407189
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: N1(C(=O)Cc2nonc2C)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1nonc1C
• InChI: InChI=1S/C16H20N4O3/c1-10-15(19-23-18-10)7-16(21)20-8-13(14(17)9-20)11-3-5-12(22-2)6-4-11/h3-6,13-14H,7-9,17H2,1-2H3/t13-,14+/m1/s1
• InChIKey: JFGFBNKRKNHUJF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• Synonyms: (3R*,4S*)-4-(4-methoxyphenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.944081
• LogD (pH = 7.4): -1.640191
• Log P: -0.03585628
• Molar Refractivity: 85.0623 cm^3
• Polarizability: 32.405605 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.36
• LOG S: -1.81
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 4