2-methoxy-N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 641613
• Molecular Formular: C14H28N2O2S
• Molecular Mass: 288.44932
• Monoisotopic Mass: 288.18714915
• SMILES: [C@H]1([C@H](CN(C1)CCCSC)C(C)C)NC(=O)COC
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCCSC
• InChI: InChI=1S/C14H28N2O2S/c1-11(2)12-8-16(6-5-7-19-4)9-13(12)15-14(17)10-18-3/h11-13H,5-10H2,1-4H3,(H,15,17)/t12-,13+/m1/s1
• InChIKey: HCQXZFQACUDKKE-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-2-methoxyacetamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 32.273735 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.653236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.104922
• LogD (pH = 7.4): -0.6492933
• Log P: 1.2052603
• Molar Refractivity: 81.805 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -2.58