N-[(3R,4S)-1-(2-carbamoylethyl)-4-propylpyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide

• ChemBase ID: 825534
• Molecular Formular: C15H22ClN3O2S
• Molecular Mass: 343.87208
• Monoisotopic Mass: 343.11212564
• SMILES: c1(sc(cc1)Cl)C(=O)N[C@@H]1[C@H](CN(C1)CCC(=O)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(s1)Cl)CCC(=O)N
• InChI: InChI=1S/C15H22ClN3O2S/c1-2-3-10-8-19(7-6-14(17)20)9-11(10)18-15(21)12-4-5-13(16)22-12/h4-5,10-11H,2-3,6-9H2,1H3,(H2,17,20)(H,18,21)/t10-,11-/m0/s1
• InChIKey: IZMBWHMFUIJOLE-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-carbamoylethyl)-4-propylpyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-carbamoylethyl)-4-propylpyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(3-amino-3-oxopropyl)-4-propyl-3-pyrrolidinyl]-5-chloro-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.727458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7676415
• LogD (pH = 7.4): 1.0024508
• Log P: 1.9738449
• Molar Refractivity: 87.698 cm^3
• Polarizability: 34.251648 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -2.99
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7