N-[(3S,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 705233
• Molecular Formular: C16H20ClN3OS
• Molecular Mass: 337.8675
• Monoisotopic Mass: 337.10156096
• SMILES: c1(N2C[C@H]([C@@H](C2)NC(=O)C)C(C)C)nc2c(s1)cc(cc2)Cl
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1sc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C16H20ClN3OS/c1-9(2)12-7-20(8-14(12)18-10(3)21)16-19-13-5-4-11(17)6-15(13)22-16/h4-6,9,12,14H,7-8H2,1-3H3,(H,18,21)/t12-,14+/m0/s1
• InChIKey: ZZPSFRRJAWHSQS-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-isopropylpyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.852814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.690394
• LogD (pH = 7.4): 3.6907814
• Log P: 3.6907864
• Molar Refractivity: 89.3616 cm^3
• Polarizability: 35.674812 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.76
• LOG S: -4.02
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3