(3S,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 623033
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: [C@@H]1([C@@H](CN(C1)c1ncc(C#N)cc1)C1CC1)C(=O)O
• Canonical SMILES: N#Cc1ccc(nc1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H15N3O2/c15-5-9-1-4-13(16-6-9)17-7-11(10-2-3-10)12(8-17)14(18)19/h1,4,6,10-12H,2-3,7-8H2,(H,18,19)/t11-,12+/m0/s1
• InChIKey: GLSTZOBTXRRVPF-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(5-cyano-2-pyridinyl)-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5590556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24537525
• LogD (pH = 7.4): -1.6391239
• Log P: 1.4930148
• Molar Refractivity: 69.8107 cm^3
• Polarizability: 26.216991 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -2.19
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 3