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

• ChemBase ID: 591244
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: c1(c(C#N)ccs1)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: N#Cc1ccsc1NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C17H17N3O2S/c18-9-14-5-7-23-17(14)19-16(22)13-3-1-2-12(8-13)10-20-6-4-15(21)11-20/h1-3,5,7-8,15,21H,4,6,10-11H2,(H,19,22)/t15-/m0/s1
• InChIKey: KUXDERWFKJUYJC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanothiophen-2-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(3-cyanothiophen-2-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(3-cyano-2-thienyl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.195794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26099887
• LogD (pH = 7.4): 1.4809245
• Log P: 2.0671613
• Molar Refractivity: 90.9804 cm^3
• Polarizability: 34.06904 Å^3
• Polar Surface Area: 76.36 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: 0.93
• LOG S: -2.65
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 4