(2S,4R)-4-amino-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 552989
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CCc1nc2c(s1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1nc2c(s1)cccc2)N
• InChI: InChI=1S/C17H22N4O2S/c1-2-19-17(23)13-9-11(18)10-21(13)16(22)8-7-15-20-12-5-3-4-6-14(12)24-15/h3-6,11,13H,2,7-10,18H2,1H3,(H,19,23)/t11-,13+/m1/s1
• InChIKey: NILMSJDXYWPRLN-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.108258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6233082
• LogD (pH = 7.4): -1.4214162
• Log P: 0.31650782
• Molar Refractivity: 91.8921 cm^3
• Polarizability: 37.25465 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.41
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5