(2S,4S)-4-amino-1-(2-amino-1,3-benzothiazole-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 665458
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)N)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C16H21N5O2S/c1-8(2)19-14(22)12-6-10(17)7-21(12)15(23)9-3-4-13-11(5-9)20-16(18)24-13/h3-5,8,10,12H,6-7,17H2,1-2H3,(H2,18,20)(H,19,22)/t10-,12-/m0/s1
• InChIKey: ZFBIOAYGQZGSGI-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2-amino-1,3-benzothiazole-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2-amino-1,3-benzothiazole-5-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(2-amino-1,3-benzothiazol-5-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.934835
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6471603
• LogD (pH = 7.4): -1.4395864
• Log P: 0.29806232
• Molar Refractivity: 92.4068 cm^3
• Polarizability: 36.339844 Å^3
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.19
• LOG S: -2.03
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 3