(2S,4S)-4-amino-1-[2-(2,4-dimethoxyphenyl)acetyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 829702
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccc(cc1OC)OC)N
• InChI: InChI=1S/C17H25N3O4/c1-4-19-17(22)14-8-12(18)10-20(14)16(21)7-11-5-6-13(23-2)9-15(11)24-3/h5-6,9,12,14H,4,7-8,10,18H2,1-3H3,(H,19,22)/t12-,14-/m0/s1
• InChIKey: RZQRWDTYSVXDSG-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(2,4-dimethoxyphenyl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2-(2,4-dimethoxyphenyl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(2,4-dimethoxyphenyl)acetyl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.097042
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.388951
• LogD (pH = 7.4): -2.1871572
• Log P: -0.44923985
• Molar Refractivity: 89.7214 cm^3
• Polarizability: 35.17682 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -2.89
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6