(3S,4S)-4-(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 674420
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnccc1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)Cc1cccnc1)C
• InChI: InChI=1S/C14H20N2O2/c1-10(2)12-8-16(9-13(12)14(17)18)7-11-4-3-5-15-6-11/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: JRJYBGQWAFYUFO-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-isopropyl-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5022423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1559677
• LogD (pH = 7.4): -1.1544328
• Log P: -1.1532288
• Molar Refractivity: 69.6919 cm^3
• Polarizability: 27.307426 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.88
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4