3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

• ChemBase ID: 354316
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(nc2c(s1)CCCC2)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H23N3O2S/c23-15-8-9-22(12-15)11-13-4-3-5-14(10-13)18(24)21-19-20-16-6-1-2-7-17(16)25-19/h3-5,10,15,23H,1-2,6-9,11-12H2,(H,20,21,24)/t15-/m0/s1
• InChIKey: NWIZCQREAOVIJQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
• IUPAC Traditional name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
• Synonyms: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.33421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7406406
• LogD (pH = 7.4): 2.482145
• Log P: 3.0662796
• Molar Refractivity: 100.6713 cm^3
• Polarizability: 37.826267 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.82
• LOG S: -4.21
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4