N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 437766
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cc2c(nc1)CCC2)C1CC1)C
• Canonical SMILES: O=C(c1cnc2c(c1)CCC2)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O3S/c1-24(22,23)20-9-14(11-5-6-11)16(10-20)19-17(21)13-7-12-3-2-4-15(12)18-8-13/h7-8,11,14,16H,2-6,9-10H2,1H3,(H,19,21)/t14-,16+/m1/s1
• InChIKey: SNDZHPLUWGXLQY-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.260865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10417322
• LogD (pH = 7.4): 0.14688137
• Log P: 0.14745621
• Molar Refractivity: 90.5553 cm^3
• Polarizability: 35.543568 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.19
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3