2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 841237
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)c(cc2c(n1)CCC2)C(=O)N
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C15H21N3O2/c1-9-7-18(8-15(9,2)20)14-11(13(16)19)6-10-4-3-5-12(10)17-14/h6,9,20H,3-5,7-8H2,1-2H3,(H2,16,19)/t9-,15+/m1/s1
• InChIKey: GGFAMPVDMFROOT-PSLIRLAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.884345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.61733097
• LogD (pH = 7.4): 1.1922418
• Log P: 1.2083167
• Molar Refractivity: 78.0925 cm^3
• Polarizability: 29.002953 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.88
• LOG S: -1.96
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2