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

• ChemBase ID: 757977
• Molecular Formular: C17H28N2O2S
• Molecular Mass: 324.48142
• Monoisotopic Mass: 324.18714915
• SMILES: [C@H]1([C@H](CN(C1)CCOCC)C(C)C)NC(=O)Cc1sccc1
• Canonical SMILES: CCOCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)Cc1cccs1
• InChI: InChI=1S/C17H28N2O2S/c1-4-21-8-7-19-11-15(13(2)3)16(12-19)18-17(20)10-14-6-5-9-22-14/h5-6,9,13,15-16H,4,7-8,10-12H2,1-3H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: ZIDHCBLBHAQUCC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.690674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6269718
• LogD (pH = 7.4): 1.0649395
• Log P: 2.428199
• Molar Refractivity: 90.9182 cm^3
• Polarizability: 35.618202 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: 2.07
• LOG S: -3.33
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8