N-[(3R,4S)-4-cyclopropyl-1-(2-ethoxyethyl)pyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide

• ChemBase ID: 866066
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: [C@H]1([C@@H](NC(=O)Cc2cscc2)CN(C1)CCOCC)C1CC1
• Canonical SMILES: CCOCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)Cc1cscc1
• InChI: InChI=1S/C17H26N2O2S/c1-2-21-7-6-19-10-15(14-3-4-14)16(11-19)18-17(20)9-13-5-8-22-12-13/h5,8,12,14-16H,2-4,6-7,9-11H2,1H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: AGIGEKNTXHKQJG-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-ethoxyethyl)pyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-ethoxyethyl)pyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-ethoxyethyl)-3-pyrrolidinyl]-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.613226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1992531
• LogD (pH = 7.4): 0.50355625
• Log P: 1.8320338
• Molar Refractivity: 89.3319 cm^3
• Polarizability: 34.891506 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -2.88
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8