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

• ChemBase ID: 646841
• Molecular Formular: C33H34ClN3O4
• Molecular Mass: 572.09376
• Monoisotopic Mass: 571.22378426
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1c2c(ccc1OC)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc2c(c1CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc3c(c1)OCO3)Cc1cccc(c1)Cl)cccc2
• InChI: InChI=1S/C33H34ClN3O4/c1-39-30-12-10-24-6-2-3-8-27(24)28(30)18-36-26-17-29(37(20-26)19-23-5-4-7-25(34)15-23)33(38)35-14-13-22-9-11-31-32(16-22)41-21-40-31/h2-12,15-16,26,29,36H,13-14,17-21H2,1H3,(H,35,38)/t26-,29+/m1/s1
• InChIKey: XIJJZISRTRXFSE-UHSQPCAPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565243
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3488972
• LogD (pH = 7.4): 3.8445044
• Log P: 5.401805
• Molar Refractivity: 159.9058 cm^3
• Polarizability: 63.9678 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.2
• LOG S: -4.92
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 9