(2S,4S)-4-amino-N-ethyl-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 539100
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: N1(C(=O)c2c(c(OC)ccc2)O)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc(c1O)OC)N
• InChI: InChI=1S/C15H21N3O4/c1-3-17-14(20)11-7-9(16)8-18(11)15(21)10-5-4-6-12(22-2)13(10)19/h4-6,9,11,19H,3,7-8,16H2,1-2H3,(H,17,20)/t9-,11-/m0/s1
• InChIKey: UTDIXZQUFNMEOJ-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.572875
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.831733
• LogD (pH = 7.4): -1.5398238
• Log P: -0.6261859
• Molar Refractivity: 81.1877 cm^3
• Polarizability: 31.235006 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.85
• LOG S: -2.03
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 4