N-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}phenyl)-N-methylthiophene-2-carboxamide

• ChemBase ID: 524113
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)c(N(C(=O)c2sccc2)C)cccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccccc1N(C(=O)c1cccs1)C
• InChI: InChI=1S/C19H23N3O3S/c1-21-11-13(10-14(21)12-23)20-18(24)15-6-3-4-7-16(15)22(2)19(25)17-8-5-9-26-17/h3-9,13-14,23H,10-12H2,1-2H3,(H,20,24)/t13-,14+/m1/s1
• InChIKey: NWMMHJXJHFXWNP-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}phenyl)-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}phenyl)-N-methylthiophene-2-carboxamide
• Synonyms: N-[2-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}carbonyl)phenyl]-N-methylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0309948
• LogD (pH = 7.4): 0.7014126
• Log P: 1.2529058
• Molar Refractivity: 102.1206 cm^3
• Polarizability: 38.77366 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: 0.83
• LOG S: -2.63
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5