(2S,4R)-4-amino-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 558700
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C18H26N4O3/c1-10(2)20-16(23)15-8-12(19)9-22(15)18(24)13-7-11-5-4-6-14(11)21-17(13)25-3/h7,10,12,15H,4-6,8-9,19H2,1-3H3,(H,20,23)/t12-,15+/m1/s1
• InChIKey: RRSKSRJLFAAUGC-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5369396
• LogD (pH = 7.4): -1.3343563
• Log P: 0.40322766
• Molar Refractivity: 94.2396 cm^3
• Polarizability: 36.199184 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -3.08
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4