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

• ChemBase ID: 701678
• Molecular Formular: C32H32ClN3O3
• Molecular Mass: 542.06778
• Monoisotopic Mass: 541.21321958
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1c2c(ccc1)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc2c1cccc2
• InChI: InChI=1S/C32H32ClN3O3/c33-26-9-3-5-23(15-26)19-36-20-27(35-18-25-8-4-7-24-6-1-2-10-28(24)25)17-29(36)32(37)34-14-13-22-11-12-30-31(16-22)39-21-38-30/h1-12,15-16,27,29,35H,13-14,17-21H2,(H,34,37)/t27-,29+/m1/s1
• InChIKey: VDJZWFVWNZPULM-PXJZQJOASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734485
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3604202
• LogD (pH = 7.4): 3.4478557
• Log P: 5.5594764
• Molar Refractivity: 153.4426 cm^3
• Polarizability: 61.464138 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 6.29
• LOG S: -5.41
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9