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

• ChemBase ID: 862044
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(c(OC)ccc1)OC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C26H31N3O3/c1-27-26(30)23-14-22(28-15-21-9-6-10-24(31-2)25(21)32-3)17-29(23)16-18-11-12-19-7-4-5-8-20(19)13-18/h4-13,22-23,28H,14-17H2,1-3H3,(H,27,30)/t22-,23+/m1/s1
• InChIKey: WMQSJIRDFNNQCH-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.353962
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.028217044
• LogD (pH = 7.4): 1.8003042
• Log P: 3.0037215
• Molar Refractivity: 126.4297 cm^3
• Polarizability: 50.75676 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.57
• LOG S: -2.39
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6