6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 425254
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: N1(C(=O)c2cc3c(nc(s3)N)c(c2)C)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Nc1sc2c(n1)c(C)cc(c2)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-11-7-13(8-16-17(11)22-19(21)25-16)18(24)23-9-14(15(20)10-23)12-5-3-2-4-6-12/h2-8,14-15H,9-10,20H2,1H3,(H2,21,22)/t14-,15+/m1/s1
• InChIKey: ZVGSOGFIOFCYGK-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 6-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}-4-methyl-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.790625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38896084
• LogD (pH = 7.4): 0.9637002
• Log P: 2.5445552
• Molar Refractivity: 100.2432 cm^3
• Polarizability: 39.104923 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -3.13
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 2