(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 569934
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NC(C)C
• InChI: InChI=1S/C21H29N3O/c1-4-22-21(25)20-12-18(23-15(2)3)14-24(20)13-17-10-7-9-16-8-5-6-11-19(16)17/h5-11,15,18,20,23H,4,12-14H2,1-3H3,(H,22,25)/t18-,20+/m1/s1
• InChIKey: XPEBYDPCTZQZCU-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-4-(isopropylamino)-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-4-(isopropylamino)-1-(1-naphthylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.981326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8619933
• LogD (pH = 7.4): 0.20286965
• Log P: 2.7247818
• Molar Refractivity: 102.8067 cm^3
• Polarizability: 41.698116 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -2.35
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4