(2S,4R)-4-{[(3,5-dimethoxyphenyl)methyl]amino}-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 733196
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1cc(cc(c1)OC)OC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C27H33N3O3/c1-4-28-27(31)26-14-23(29-16-20-12-24(32-2)15-25(13-20)33-3)18-30(26)17-19-9-10-21-7-5-6-8-22(21)11-19/h5-13,15,23,26,29H,4,14,16-18H2,1-3H3,(H,28,31)/t23-,26+/m1/s1
• InChIKey: QVTWKLFSVSVIEB-BVAGGSTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{[(3,5-dimethoxyphenyl)methyl]amino}-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-{[(3,5-dimethoxyphenyl)methyl]amino}-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(3,5-dimethoxybenzyl)amino]-N-ethyl-1-(2-naphthylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.306669
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1703143
• LogD (pH = 7.4): 1.7857648
• Log P: 3.3605294
• Molar Refractivity: 131.1783 cm^3
• Polarizability: 52.60077 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.45
• LOG S: -3.58
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6