(3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 344132
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccnc1N
• InChI: InChI=1S/C18H21N3O3/c1-24-14-6-2-4-12(8-14)15-10-21(11-16(15)18(22)23)9-13-5-3-7-20-17(13)19/h2-8,15-16H,9-11H2,1H3,(H2,19,20)(H,22,23)/t15-,16+/m0/s1
• InChIKey: GEVWWUSVNKSTNS-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1914475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1996393
• LogD (pH = 7.4): -1.1492304
• Log P: -1.1453934
• Molar Refractivity: 92.1144 cm^3
• Polarizability: 35.038914 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -4.84
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 5