(3S,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 536335
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)CCc1ncccc1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)CCc1ccccn1
• InChI: InChI=1S/C15H22N2O2/c1-2-5-12-10-17(11-14(12)15(18)19)9-7-13-6-3-4-8-16-13/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3,(H,18,19)/t12-,14-/m1/s1
• InChIKey: VZNDRKWVAQGMMI-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2509878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6853189
• LogD (pH = 7.4): -0.67783654
• Log P: -0.6772086
• Molar Refractivity: 73.9215 cm^3
• Polarizability: 29.074991 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.53
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6