N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 831428
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: n1c(sc2c1cccc2)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H23N3OS/c1-11(2)13-8-20(9-15(13)18-12(3)21)10-17-19-14-6-4-5-7-16(14)22-17/h4-7,11,13,15H,8-10H2,1-3H3,(H,18,21)/t13-,15+/m0/s1
• InChIKey: HCKZMAFAJRJFKH-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1,3-benzothiazol-2-ylmethyl)-4-isopropylpyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.587005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08005227
• LogD (pH = 7.4): 1.7987882
• Log P: 2.309011
• Molar Refractivity: 88.5246 cm^3
• Polarizability: 36.047962 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.1
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4