N-(1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 403050
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)C(NC(=O)c1cccs1)(C)C)C
• InChI: InChI=1S/C16H25N3O3S/c1-15(2,17-13(20)12-6-5-9-23-12)14(21)19-8-7-16(22,11-19)10-18(3)4/h5-6,9,22H,7-8,10-11H2,1-4H3,(H,17,20)
• InChIKey: WHVOKQUFOSNUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• Synonyms: N-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}-1,1-dimethyl-2-oxoethyl)-2-thiophenecarboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.820202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9151404
• LogD (pH = 7.4): -1.317232
• Log P: 0.2808796
• Molar Refractivity: 90.598 cm^3
• Polarizability: 34.765316 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -2.99
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5