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

• ChemBase ID: 681845
• Molecular Formular: C30H35N3O4
• Molecular Mass: 501.6166
• Monoisotopic Mass: 501.26275662
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)Oc1ccccc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H35N3O4/c1-21(2)33-19-24(32-18-23-7-6-10-26(15-23)37-25-8-4-3-5-9-25)17-27(33)30(34)31-14-13-22-11-12-28-29(16-22)36-20-35-28/h3-12,15-16,21,24,27,32H,13-14,17-20H2,1-2H3,(H,31,34)/t24-,27+/m1/s1
• InChIKey: BOLNXVKNAMCOIZ-SQHAQQRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(3-phenoxyphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-[(3-phenoxybenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2059196
• LogD (pH = 7.4): 2.8235276
• Log P: 4.515152
• Molar Refractivity: 142.9832 cm^3
• Polarizability: 56.504047 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: 5.68
• LOG S: -4.21
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 9