N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrrolidine-1-sulfonyl)thiophene-2-carboxamide

• ChemBase ID: 741976
• Molecular Formular: C15H23N3O4S2
• Molecular Mass: 373.49082
• Monoisotopic Mass: 373.11299823
• SMILES: S(=O)(=O)(c1c(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)scc1)N1CCCC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1sccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H23N3O4S2/c1-17-9-11(8-12(17)10-19)16-15(20)14-13(4-7-23-14)24(21,22)18-5-2-3-6-18/h4,7,11-12,19H,2-3,5-6,8-10H2,1H3,(H,16,20)/t11-,12+/m1/s1
• InChIKey: NYFJLJRPVTYTEC-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrrolidine-1-sulfonyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrrolidine-1-sulfonyl)thiophene-2-carboxamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(pyrrolidin-1-ylsulfonyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.354148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8137517
• LogD (pH = 7.4): -0.4087165
• Log P: -0.24386464
• Molar Refractivity: 92.9635 cm^3
• Polarizability: 36.359955 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -2.45
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4