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

• ChemBase ID: 833080
• Molecular Formular: C24H38N4O
• Molecular Mass: 398.58472
• Monoisotopic Mass: 398.30456186
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC/C(=C/c1ccccc1)/C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NC/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C24H38N4O/c1-4-12-27-13-10-22(11-14-27)28-18-21(16-23(28)24(29)25-3)26-17-19(2)15-20-8-6-5-7-9-20/h5-9,15,21-23,26H,4,10-14,16-18H2,1-3H3,(H,25,29)/b19-15+/t21-,23+/m1/s1
• InChIKey: XQFYBBIQVRLKAW-GWNIJSOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.818489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.122224
• LogD (pH = 7.4): -1.488437
• Log P: 2.3645275
• Molar Refractivity: 121.7648 cm^3
• Polarizability: 47.675938 Å^3
• Polar Surface Area: 47.61 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: 2.97
• LOG S: -2.21
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6