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

• ChemBase ID: 779333
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(Cc2c(nccc2)N)C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cccnc1N
• InChI: InChI=1S/C19H24N4O2/c1-13(24)22-18-12-23(10-15-4-3-9-21-19(15)20)11-17(18)14-5-7-16(25-2)8-6-14/h3-9,17-18H,10-12H2,1-2H3,(H2,20,21)(H,22,24)/t17-,18+/m0/s1
• InChIKey: YNZNQNJGSAAVEW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.416094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6153101
• LogD (pH = 7.4): 0.19204709
• Log P: 0.88802266
• Molar Refractivity: 98.3925 cm^3
• Polarizability: 37.572773 Å^3
• Polar Surface Area: 80.48 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: 0.97
• LOG S: -2.51
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5