3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase ID: 499125
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c1(NC(=O)c2cc(CN3[C@@H](COC)CCC3)ccc2)snnc1
• Canonical SMILES: COC[C@H]1CCCN1Cc1cccc(c1)C(=O)Nc1cnns1
• InChI: InChI=1S/C16H20N4O2S/c1-22-11-14-6-3-7-20(14)10-12-4-2-5-13(8-12)16(21)18-15-9-17-19-23-15/h2,4-5,8-9,14H,3,6-7,10-11H2,1H3,(H,18,21)/t14-/m1/s1
• InChIKey: DCBHHACJPGBKPH-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• Synonyms: 3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-1,2,3-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.978582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5503074
• LogD (pH = 7.4): 1.2206199
• Log P: 2.17985
• Molar Refractivity: 91.8468 cm^3
• Polarizability: 34.27921 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -2.32
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6