(3S,4S)-4-cyclopropyl-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 463450
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cnc(N(C)C)cc1)C(=O)O
• Canonical SMILES: CN(c1ccc(cn1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C16H23N3O2/c1-18(2)15-6-3-11(7-17-15)8-19-9-13(12-4-5-12)14(10-19)16(20)21/h3,6-7,12-14H,4-5,8-10H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: QERMSPBRKRDHSJ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1712878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93729794
• LogD (pH = 7.4): -0.91632354
• Log P: -0.91526765
• Molar Refractivity: 82.6318 cm^3
• Polarizability: 31.405735 Å^3
• Polar Surface Area: 56.67 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: 1.46
• LOG S: -4.63
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5