(3S,4S)-4-propyl-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 771376
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1c2c(ncc1)cccc2)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H22N2O2/c1-2-5-13-10-20(12-16(13)18(21)22)11-14-8-9-19-17-7-4-3-6-15(14)17/h3-4,6-9,13,16H,2,5,10-12H2,1H3,(H,21,22)/t13-,16-/m1/s1
• InChIKey: LXWBFEGELUWQHV-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.815184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3724292
• LogD (pH = 7.4): 0.3796278
• Log P: 0.37977752
• Molar Refractivity: 85.8225 cm^3
• Polarizability: 34.840557 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -5.86
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5