(2S,4R)-4-amino-1-{2-[(1,3-benzothiazol-2-yl)amino]acetyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 621118
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CNc1nc2c(s1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CNc1nc2c(s1)cccc2)N
• InChI: InChI=1S/C15H19N5O2S/c1-17-14(22)11-6-9(16)8-20(11)13(21)7-18-15-19-10-4-2-3-5-12(10)23-15/h2-5,9,11H,6-8,16H2,1H3,(H,17,22)(H,18,19)/t9-,11+/m1/s1
• InChIKey: WVJQAACLVHTBBR-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.54141
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2956295
• LogD (pH = 7.4): -2.091143
• Log P: -0.35321617
• Molar Refractivity: 87.5612 cm^3
• Polarizability: 34.71358 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.23
• LOG S: -3.14
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4