3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(4-methyl-1,3-thiazol-2-yl)benzamide

• ChemBase ID: 401859
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(NC(=O)c2cc(CN3C[C@H](CC3)O)ccc2)nc(cs1)C
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1scc(n1)C
• InChI: InChI=1S/C16H19N3O2S/c1-11-10-22-16(17-11)18-15(21)13-4-2-3-12(7-13)8-19-6-5-14(20)9-19/h2-4,7,10,14,20H,5-6,8-9H2,1H3,(H,17,18,21)/t14-/m0/s1
• InChIKey: NDZVEHNZYXFAOW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.185276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5865925
• LogD (pH = 7.4): 1.1549067
• Log P: 1.7390403
• Molar Refractivity: 88.2663 cm^3
• Polarizability: 33.115765 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: 1.6
• LOG S: -2.88
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4