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

• ChemBase ID: 342548
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1cccnc1N
• InChI: InChI=1S/C18H21N3O2/c1-12-5-2-3-7-14(12)15-10-21(11-16(15)18(22)23)9-13-6-4-8-20-17(13)19/h2-8,15-16H,9-11H2,1H3,(H2,19,20)(H,22,23)/t15-,16+/m0/s1
• InChIKey: ZWURRGVOUFJALI-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4338753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.52906317
• LogD (pH = 7.4): -0.47422603
• Log P: -0.4734702
• Molar Refractivity: 90.6924 cm^3
• Polarizability: 34.28028 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -5.18
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4