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

• ChemBase ID: 459176
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@H](C2)N)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2CCCc2[nH]c1=O)N)CC
• InChI: InChI=1S/C18H26N4O3/c1-3-21(4-2)18(25)15-9-12(19)10-22(15)17(24)13-8-11-6-5-7-14(11)20-16(13)23/h8,12,15H,3-7,9-10,19H2,1-2H3,(H,20,23)/t12-,15+/m1/s1
• InChIKey: BTSJIFVAFUVWFU-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-{2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N,N-diethyl-1-[(2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-3-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.969778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9955406
• LogD (pH = 7.4): -2.7929037
• Log P: -1.1523002
• Molar Refractivity: 96.0172 cm^3
• Polarizability: 36.392532 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.23
• LOG S: -1.99
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 4