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

• ChemBase ID: 491708
• Molecular Formular: C35H44N4O3
• Molecular Mass: 568.74886
• Monoisotopic Mass: 568.34134129
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C35H44N4O3/c1-2-18-38-19-15-31(16-20-38)39-24-30(37-23-27-8-11-29(12-9-27)28-6-4-3-5-7-28)22-32(39)35(40)36-17-14-26-10-13-33-34(21-26)42-25-41-33/h3-13,21,30-32,37H,2,14-20,22-25H2,1H3,(H,36,40)/t30-,32-/m0/s1
• InChIKey: AZCQMOGINAYJQW-CDZUIXILSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.373524
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.721847
• LogD (pH = 7.4): 0.83981466
• Log P: 4.7948437
• Molar Refractivity: 167.4349 cm^3
• Polarizability: 67.17811 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: 5.67
• LOG S: -4.85
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 9