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

• ChemBase ID: 495327
• Molecular Formular: C29H38ClN3O3
• Molecular Mass: 512.08332
• Monoisotopic Mass: 511.26016977
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NC1CCCCCCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NC1CCCCCCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H38ClN3O3/c30-23-8-6-7-22(15-23)18-33-19-25(32-24-9-4-2-1-3-5-10-24)17-26(33)29(34)31-14-13-21-11-12-27-28(16-21)36-20-35-27/h6-8,11-12,15-16,24-26,32H,1-5,9-10,13-14,17-20H2,(H,31,34)/t25-,26+/m1/s1
• InChIKey: MXYIDRRCBMUBOD-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.797518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.282804
• LogD (pH = 7.4): 2.766138
• Log P: 5.5339346
• Molar Refractivity: 142.596 cm^3
• Polarizability: 56.512367 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 6.34
• LOG S: -4.4
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8