N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 731856
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H21N3O3/c1-12(22)20-17-11-21(18(23)16-4-3-9-19-16)10-15(17)13-5-7-14(24-2)8-6-13/h3-9,15,17,19H,10-11H2,1-2H3,(H,20,22)/t15-,17+/m0/s1
• InChIKey: DYOMIJZMZUWOBU-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(1H-pyrrol-2-ylcarbonyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7477045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6966443
• LogD (pH = 7.4): 0.6966442
• Log P: 0.6966444
• Molar Refractivity: 90.5009 cm^3
• Polarizability: 34.525402 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.4
• LOG S: -2.56
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4