(2S,4S)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-methyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 759440
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC/C=C/c1ccc(N(C)C)cc1)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H32N4O/c1-15(2)24-14-17(13-19(24)20(25)21-3)22-12-6-7-16-8-10-18(11-9-16)23(4)5/h6-11,15,17,19,22H,12-14H2,1-5H3,(H,21,25)/b7-6+/t17-,19-/m0/s1
• InChIKey: VRTWIYAOGUOSSX-XZJTZLQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-methyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-1-isopropyl-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-({(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}amino)-1-isopropyl-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.918037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3760636
• LogD (pH = 7.4): 0.4630803
• Log P: 2.0964565
• Molar Refractivity: 106.3551 cm^3
• Polarizability: 40.632004 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -2.5
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5