(2S,4R)-4-amino-N-ethyl-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 491227
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1c2c(cncc2)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1ccnc2)N
• InChI: InChI=1S/C17H22N4O/c1-2-20-17(22)16-8-14(18)11-21(16)10-13-5-3-4-12-9-19-7-6-15(12)13/h3-7,9,14,16H,2,8,10-11,18H2,1H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: OEXDBNMNZCGFMF-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1112814
• LogD (pH = 7.4): -1.6560204
• Log P: 0.30114597
• Molar Refractivity: 86.7078 cm^3
• Polarizability: 35.229824 Å^3
• Polar Surface Area: 71.25 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: 0.74
• LOG S: -2.01
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4