(3S,4S)-4-(1H-imidazol-2-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 432524
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C[C@H]([C@@H](C1)C(=O)O)c1ncc[nH]1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-26-16-11(7-10-3-2-4-14(10)21-16)17(23)22-8-12(13(9-22)18(24)25)15-19-5-6-20-15/h5-7,12-13H,2-4,8-9H2,1H3,(H,19,20)(H,24,25)/t12-,13-/m1/s1
• InChIKey: ODEBLHRAKDYNSI-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(1H-imidazol-2-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-(1H-imidazol-2-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-(1H-imidazol-2-yl)-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6021805
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6005314
• LogD (pH = 7.4): -1.5253747
• Log P: -0.5663608
• Molar Refractivity: 92.5296 cm^3
• Polarizability: 34.928413 Å^3
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.5
• LOG S: -2.23
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 4