N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(thian-4-yl)pyrrolidine-3-carboxamide

• ChemBase ID: 515874
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: C1(C(=O)N(C2CCSCC2)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(N(C1CCSCC1)C)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C17H23N3O2S/c1-19(15-4-7-23-8-5-15)17(22)14-9-16(21)20(12-14)11-13-3-2-6-18-10-13/h2-3,6,10,14-15H,4-5,7-9,11-12H2,1H3
• InChIKey: AXQNIKZKUQYGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(thian-4-yl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(thian-4-yl)pyrrolidine-3-carboxamide
• Synonyms: N-methyl-5-oxo-1-(3-pyridinylmethyl)-N-(tetrahydro-2H-thiopyran-4-yl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.049685653
• LogD (pH = 7.4): 0.02157953
• Log P: 0.022589182
• Molar Refractivity: 91.7649 cm^3
• Polarizability: 35.5548 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.22
• LOG S: -1.45
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4