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

• ChemBase ID: 453905
• 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)Cc1nc2c(cc1)cccc2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H24N4O/c1-12(2)20-18(23)17-9-14(19)10-22(17)11-15-8-7-13-5-3-4-6-16(13)21-15/h3-8,12,14,17H,9-11,19H2,1-2H3,(H,20,23)/t14-,17-/m0/s1
• InChIKey: UKIOOZBEIYNYPT-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.826538
• LogD (pH = 7.4): -0.75260234
• Log P: 1.1850432
• Molar Refractivity: 90.2324 cm^3
• Polarizability: 37.082 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