(2S,4R)-4-amino-N-methyl-1-(2,3,4-trimethoxybenzoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 554137
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)OC)OC)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(c(c1OC)OC)OC)N
• InChI: InChI=1S/C16H23N3O5/c1-18-15(20)11-7-9(17)8-19(11)16(21)10-5-6-12(22-2)14(24-4)13(10)23-3/h5-6,9,11H,7-8,17H2,1-4H3,(H,18,20)/t9-,11+/m1/s1
• InChIKey: WZEIHQJSJKYDJJ-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-(2,3,4-trimethoxybenzoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-(2,3,4-trimethoxybenzoyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-methyl-1-(2,3,4-trimethoxybenzoyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.801732
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8835254
• LogD (pH = 7.4): -2.681462
• Log P: -0.94388443
• Molar Refractivity: 87.3846 cm^3
• Polarizability: 33.85094 Å^3
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.87
• LOG S: -2.23
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 5