N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 633419
• Molecular Formular: C15H26N2OS
• Molecular Mass: 282.44474
• Monoisotopic Mass: 282.17658446
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CSC)C1)C1CC1)C/C(=C/C)/C
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C/C(=C/C)/C
• InChI: InChI=1S/C15H26N2OS/c1-4-11(2)7-17-8-13(12-5-6-12)14(9-17)16-15(18)10-19-3/h4,12-14H,5-10H2,1-3H3,(H,16,18)/b11-4+/t13-,14+/m1/s1
• InChIKey: KIBOLSADPSVDDY-BNIVGTFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-2-methyl-2-buten-1-yl]-3-pyrrolidinyl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.855284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0343832
• LogD (pH = 7.4): 0.70729196
• Log P: 1.8822403
• Molar Refractivity: 83.3105 cm^3
• Polarizability: 32.457996 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -3.39
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6