(2S,4R)-N-methyl-4-{[(3-phenoxyphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 542894
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-16(2)25-15-18(13-21(25)22(26)23-3)24-14-17-8-7-11-20(12-17)27-19-9-5-4-6-10-19/h4-12,16,18,21,24H,13-15H2,1-3H3,(H,23,26)/t18-,21+/m1/s1
• InChIKey: AXPNAWLOAHIYAN-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-methyl-4-{[(3-phenoxyphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-isopropyl-N-methyl-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-isopropyl-N-methyl-4-[(3-phenoxybenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.562199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46747574
• LogD (pH = 7.4): 1.1835359
• Log P: 2.8787842
• Molar Refractivity: 107.8487 cm^3
• Polarizability: 42.616817 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.93
• LOG S: -2.31
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6