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

• ChemBase ID: 866021
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c1(N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)nc2c(s1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H21N3OS/c1-13-7-9-15(10-8-13)16-11-23(12-18(16)21-14(2)24)20-22-17-5-3-4-6-19(17)25-20/h3-10,16,18H,11-12H2,1-2H3,(H,21,24)/t16-,18+/m0/s1
• InChIKey: RGCBQMSSXNNLKE-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.617465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0019245
• LogD (pH = 7.4): 4.0023737
• Log P: 4.0023794
• Molar Refractivity: 100.5434 cm^3
• Polarizability: 39.642326 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: 3.5
• LOG S: -4.75
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3