N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 349719
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: n1(ncc(c1)C)CC(=O)N[C@@H]1[C@H](CN(C1)CCCO)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1ncc(c1)C)CCCO
• InChI: InChI=1S/C16H28N4O2/c1-3-5-14-10-19(6-4-7-21)11-15(14)18-16(22)12-20-9-13(2)8-17-20/h8-9,14-15,21H,3-7,10-12H2,1-2H3,(H,18,22)/t14-,15-/m0/s1
• InChIKey: OBPSRIDGQGFQSD-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide
• Synonyms: N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-propyl-3-pyrrolidinyl]-2-(4-methyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.23744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.546028
• LogD (pH = 7.4): -0.8565249
• Log P: 0.514409
• Molar Refractivity: 98.1679 cm^3
• Polarizability: 33.63141 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -1.79
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8