(2S,4S)-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(propan-2-yl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 566381
• Molecular Formular: C25H40N4O
• Molecular Mass: 412.6113
• Monoisotopic Mass: 412.32021192
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NC1CCN(CC1)CCC)C/C=C/c1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H40N4O/c1-4-14-28-16-12-22(13-17-28)27-23-18-24(25(30)26-20(2)3)29(19-23)15-8-11-21-9-6-5-7-10-21/h5-11,20,22-24,27H,4,12-19H2,1-3H3,(H,26,30)/b11-8+/t23-,24-/m0/s1
• InChIKey: WBDYCQHKZQJCEF-KECQNRJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(propan-2-yl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-isopropyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-isopropyl-1-[(2E)-3-phenyl-2-propen-1-yl]-4-[(1-propyl-4-piperidinyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.655018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5829992
• LogD (pH = 7.4): -0.09166326
• Log P: 2.8945491
• Molar Refractivity: 126.6502 cm^3
• Polarizability: 49.521965 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.42
• LOG S: -2.55
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6