N-[(3R,4S)-4-cyclopropyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 766014
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C16H25N3O2S/c1-3-12-4-7-14(17-8-12)9-19-10-15(13-5-6-13)16(11-19)18-22(2,20)21/h4,7-8,13,15-16,18H,3,5-6,9-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: RVLYHVUHWOJGHK-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.44826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48412013
• LogD (pH = 7.4): 0.8230942
• Log P: 0.948721
• Molar Refractivity: 86.8888 cm^3
• Polarizability: 34.98962 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -0.19
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5