(3S,4S)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 318948
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(cc1)OCC)C(C)C)C(=O)O
• Canonical SMILES: CCOc1ccc(cn1)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H24N2O3/c1-4-21-15-6-5-12(7-17-15)8-18-9-13(11(2)3)14(10-18)16(19)20/h5-7,11,13-14H,4,8-10H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: QLZSBEVTFNQBGM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(6-ethoxypyridin-3-yl)methyl]-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1016555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36015144
• LogD (pH = 7.4): -0.36326036
• Log P: -0.35929286
• Molar Refractivity: 81.2172 cm^3
• Polarizability: 31.676998 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -5.46
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6