(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 396650
• Molecular Formular: C30H45N5O
• Molecular Mass: 491.7112
• Monoisotopic Mass: 491.36241109
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC1CCN(CC1)CCc1ccccc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NC)NC1CCN(CC1)CCc1ccccc1)CC
• InChI: InChI=1S/C30H45N5O/c1-4-34(5-2)28-13-11-25(12-14-28)22-35-23-27(21-29(35)30(36)31-3)32-26-16-19-33(20-17-26)18-15-24-9-7-6-8-10-24/h6-14,26-27,29,32H,4-5,15-23H2,1-3H3,(H,31,36)/t27-,29-/m0/s1
• InChIKey: GFEGIRXDLWEMAC-YTMVLYRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-[4-(diethylamino)benzyl]-N-methyl-4-{[1-(2-phenylethyl)-4-piperidinyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.644167
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2129517
• LogD (pH = 7.4): 0.6556874
• Log P: 3.4667144
• Molar Refractivity: 151.185 cm^3
• Polarizability: 58.50416 Å^3
• Polar Surface Area: 50.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.02
• LOG S: -3.62
• Polar Surface Area: 50.85 Å^2
• Rotatable Bonds: 8