(2S,4R)-4-amino-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 792231
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(ncc(s1)CN1[C@H](C(=O)NC)C[C@H](C1)N)c1c(OC)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cnc(s1)c1ccccc1OC)N
• InChI: InChI=1S/C17H22N4O2S/c1-19-16(22)14-7-11(18)9-21(14)10-12-8-20-17(24-12)13-5-3-4-6-15(13)23-2/h3-6,8,11,14H,7,9-10,18H2,1-2H3,(H,19,22)/t11-,14+/m1/s1
• InChIKey: FGUGJTJXOUXSQW-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.21091
• LogD (pH = 7.4): -1.1079907
• Log P: 0.83086485
• Molar Refractivity: 104.2232 cm^3
• Polarizability: 37.326664 Å^3
• Polar Surface Area: 80.48 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: 0.47
• LOG S: -2.13
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5