(2S,4S)-4-amino-1-(2,6-dimethoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 550000
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1(C(=O)c2c(OC)cccc2OC)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1c(OC)cccc1OC)N
• InChI: InChI=1S/C16H23N3O4/c1-4-18-15(20)11-8-10(17)9-19(11)16(21)14-12(22-2)6-5-7-13(14)23-3/h5-7,10-11H,4,8-9,17H2,1-3H3,(H,18,20)/t10-,11-/m0/s1
• InChIKey: CJJKWSGWWPVFLO-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2,6-dimethoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2,6-dimethoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-(2,6-dimethoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.369046
• LogD (pH = 7.4): -2.1669827
• Log P: -0.42940524
• Molar Refractivity: 85.67 cm^3
• Polarizability: 33.137184 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.4
• LOG S: -1.89
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5