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

• ChemBase ID: 393775
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c2c(ccc1)cccc2)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc2c1cccc2
• InChI: InChI=1S/C22H31N3O2/c1-16(2)25-15-19(13-21(25)22(26)23-11-12-27-3)24-14-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,16,19,21,24H,11-15H2,1-3H3,(H,23,26)/t19-,21+/m1/s1
• InChIKey: YBLWHHVVSRGKCP-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.642045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0688608
• LogD (pH = 7.4): 0.20229703
• Log P: 2.3209982
• Molar Refractivity: 109.1016 cm^3
• Polarizability: 44.19558 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.3
• LOG S: -2.24
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6