(2S,4R)-4-amino-N-(propan-2-yl)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 545667
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1c2c(ncc1)cccc2
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H24N4O/c1-12(2)21-18(23)17-9-14(19)11-22(17)10-13-7-8-20-16-6-4-3-5-15(13)16/h3-8,12,14,17H,9-11,19H2,1-2H3,(H,21,23)/t14-,17+/m1/s1
• InChIKey: UVWNCAKXLKXFSA-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-(propan-2-yl)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2580519
• LogD (pH = 7.4): -0.8528021
• Log P: 1.1035713
• Molar Refractivity: 90.7546 cm^3
• Polarizability: 37.081593 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: 1.26
• LOG S: -2.55
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4