(3S,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 703427
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1c(nccc1)N)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccnc1N
• InChI: InChI=1S/C14H21N3O2/c1-2-4-10-7-17(9-12(10)14(18)19)8-11-5-3-6-16-13(11)15/h3,5-6,10,12H,2,4,7-9H2,1H3,(H2,15,16)(H,18,19)/t10-,12-/m1/s1
• InChIKey: DKAFGVLTSZHGQR-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(2-amino-3-pyridinyl)methyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4397676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2812787
• LogD (pH = 7.4): -1.2327375
• Log P: -1.2312386
• Molar Refractivity: 74.7582 cm^3
• Polarizability: 28.453768 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -4.35
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5