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

• ChemBase ID: 830501
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c2c(ccc1)cccc2)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1cccc2c1cccc2
• InChI: InChI=1S/C21H29N3O/c1-4-22-21(25)20-12-18(14-24(20)15(2)3)23-13-17-10-7-9-16-8-5-6-11-19(16)17/h5-11,15,18,20,23H,4,12-14H2,1-3H3,(H,22,25)/t18-,20-/m0/s1
• InChIKey: FOZLCLUTTGFJBA-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.831391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7693751
• LogD (pH = 7.4): 0.6007596
• Log P: 2.7247818
• Molar Refractivity: 102.8067 cm^3
• Polarizability: 41.698147 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: 3.53
• LOG S: -2.18
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4