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

• ChemBase ID: 443849
• Molecular Formular: C34H44N4O4
• Molecular Mass: 572.73756
• Monoisotopic Mass: 572.33625591
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c2c(c(cc1)OC)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C34H44N4O4/c1-3-16-37-17-13-27(14-18-37)38-22-26(36-21-25-9-11-31(40-2)29-7-5-4-6-28(25)29)20-30(38)34(39)35-15-12-24-8-10-32-33(19-24)42-23-41-32/h4-11,19,26-27,30,36H,3,12-18,20-23H2,1-2H3,(H,35,39)/t26-,30-/m0/s1
• InChIKey: NMKJKXVRSZCODB-YZNIXAGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289284
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.5973718
• LogD (pH = 7.4): -0.2562547
• Log P: 3.9794238
• Molar Refractivity: 165.2121 cm^3
• Polarizability: 66.22375 Å^3
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.88
• LOG S: -3.91
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 8