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

• ChemBase ID: 737070
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)Cn1ncc(c1)C)C1CC1)C
• Canonical SMILES: O=C(Cn1ncc(c1)C)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O3S/c1-10-5-15-17(6-10)9-14(19)16-13-8-18(22(2,20)21)7-12(13)11-3-4-11/h5-6,11-13H,3-4,7-9H2,1-2H3,(H,16,19)/t12-,13+/m1/s1
• InChIKey: AXJJEMMFMKJTNP-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7548938
• LogD (pH = 7.4): -0.75479233
• Log P: -0.754791
• Molar Refractivity: 93.0278 cm^3
• Polarizability: 32.463066 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -2.95
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4