(3S,4S)-4-(pyridin-2-yl)-1-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 518503
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CC1CC(NC(C1)(C)C)(C)C)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-20(2)10-14(11-21(3,4)23-20)9-18(25)24-12-15(16(13-24)19(26)27)17-7-5-6-8-22-17/h5-8,14-16,23H,9-13H2,1-4H3,(H,26,27)/t15-,16-/m1/s1
• InChIKey: CWKVCQQWDWXTMU-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(pyridin-2-yl)-1-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-(pyridin-2-yl)-1-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-pyridin-2-yl-1-[(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4828618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1343386
• LogD (pH = 7.4): -1.0954401
• Log P: -1.095995
• Molar Refractivity: 102.9417 cm^3
• Polarizability: 40.68694 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -2.56
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4