2-[(3R,4S)-3-(3,5-difluoropyridine-2-amido)-4-propylpyrrolidin-1-yl]acetic acid

• ChemBase ID: 375222
• Molecular Formular: C15H19F2N3O3
• Molecular Mass: 327.3264664
• Monoisotopic Mass: 327.13944792
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)O)CCC)ncc(cc1F)F
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ncc(cc1F)F)CC(=O)O
• InChI: InChI=1S/C15H19F2N3O3/c1-2-3-9-6-20(8-13(21)22)7-12(9)19-15(23)14-11(17)4-10(16)5-18-14/h4-5,9,12H,2-3,6-8H2,1H3,(H,19,23)(H,21,22)/t9-,12-/m0/s1
• InChIKey: NOGNOTZJOXJWFR-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-(3,5-difluoropyridine-2-amido)-4-propylpyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3R,4S)-3-(3,5-difluoropyridine-2-amido)-4-propylpyrrolidin-1-yl]acetic acid
• Synonyms: ((3R*,4S*)-3-{[(3,5-difluoro-2-pyridinyl)carbonyl]amino}-4-propyl-1-pyrrolidinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9891336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4151431
• LogD (pH = 7.4): -1.4287148
• Log P: -1.4150462
• Molar Refractivity: 78.2257 cm^3
• Polarizability: 29.711817 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -4.92
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6