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

• ChemBase ID: 670992
• Molecular Formular: C13H22N4OS
• Molecular Mass: 282.40498
• Monoisotopic Mass: 282.15143234
• SMILES: n1c(scc1CN(C(=O)[C@H]1NC[C@@H](C1)N)C)C(C)C
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)[C@H]1NC[C@@H](C1)N)C)C
• InChI: InChI=1S/C13H22N4OS/c1-8(2)12-16-10(7-19-12)6-17(3)13(18)11-4-9(14)5-15-11/h7-9,11,15H,4-6,14H2,1-3H3/t9-,11+/m1/s1
• InChIKey: XIXOLJYVVFJQBZ-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3145285
• LogD (pH = 7.4): -2.1813328
• Log P: 0.12001334
• Molar Refractivity: 75.5962 cm^3
• Polarizability: 29.98098 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.27
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4