(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 426934
• Molecular Formular: C32H44N4O3
• Molecular Mass: 532.71676
• Monoisotopic Mass: 532.34134129
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NC/C(=C/c1ccccc1)/C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NC/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C32H44N4O3/c1-3-15-35-16-12-28(13-17-35)36-22-27(34-21-24(2)18-25-7-5-4-6-8-25)20-29(36)32(37)33-14-11-26-9-10-30-31(19-26)39-23-38-30/h4-10,18-19,27-29,34H,3,11-17,20-23H2,1-2H3,(H,33,37)/b24-18+/t27-,29-/m0/s1
• InChIKey: SJLROMHVNFMKHA-YAUCXPJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-{[(2E)-2-methyl-3-phenyl-2-propen-1-yl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319894
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4856765
• LogD (pH = 7.4): 0.14793919
• Log P: 4.0008955
• Molar Refractivity: 156.8993 cm^3
• Polarizability: 61.55483 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.64
• LOG S: -3.96
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 9