N-[(3S,4R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 581103
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C21H25N3O4/c1-12-7-8-19(28-12)16-10-24(11-18(16)22-13(2)25)21(26)15-9-14-5-4-6-17(14)23-20(15)27-3/h7-9,16,18H,4-6,10-11H2,1-3H3,(H,22,25)/t16-,18-/m1/s1
• InChIKey: BDZRIPUJXSCACM-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.884602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3195939
• LogD (pH = 7.4): 1.3201187
• Log P: 1.3201255
• Molar Refractivity: 103.8124 cm^3
• Polarizability: 39.23069 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -3.75
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4