(3S,4S)-1-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 514027
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)c(cc2c(n1)CCC2)C(=O)N
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)c1nc2CCCc2cc1C(=O)N)C
• InChI: InChI=1S/C17H23N3O3/c1-9(2)12-7-20(8-13(12)17(22)23)16-11(15(18)21)6-10-4-3-5-14(10)19-16/h6,9,12-13H,3-5,7-8H2,1-2H3,(H2,18,21)(H,22,23)/t12-,13+/m0/s1
• InChIKey: FERWTFVIZQXQRM-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(aminocarbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1324215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2534335
• LogD (pH = 7.4): -0.8967728
• Log P: 0.3121989
• Molar Refractivity: 87.4271 cm^3
• Polarizability: 32.603638 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -3.09
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 4