(2S,4S)-4-amino-N-[3-(1,3-benzothiazol-2-yl)propyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 794812
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: n1c(sc2c1cccc2)CCCNC(=O)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCCc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C16H22N4OS/c1-20-10-11(17)9-13(20)16(21)18-8-4-7-15-19-12-5-2-3-6-14(12)22-15/h2-3,5-6,11,13H,4,7-10,17H2,1H3,(H,18,21)/t11-,13-/m0/s1
• InChIKey: TWIPMCPSYFLBDM-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.313472
• LogD (pH = 7.4): -1.0365176
• Log P: 0.91160005
• Molar Refractivity: 87.518 cm^3
• Polarizability: 35.72957 Å^3
• Polar Surface Area: 71.25 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: 0.86
• LOG S: -2.26
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5