3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase ID: 679308
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(N1C[C@@H](CC1)O)c1cc(C(=O)NCCc2ccncc2)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C18H21N3O4S/c22-16-7-11-21(13-16)26(24,25)17-3-1-2-15(12-17)18(23)20-10-6-14-4-8-19-9-5-14/h1-5,8-9,12,16,22H,6-7,10-11,13H2,(H,20,23)/t16-/m1/s1
• InChIKey: JNBKKZCYOYROQM-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]-N-[2-(pyridin-4-yl)ethyl]benzamide
• Synonyms: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-(2-pyridin-4-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.941342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0382117
• LogD (pH = 7.4): 0.1527705
• Log P: 0.15450683
• Molar Refractivity: 98.054 cm^3
• Polarizability: 38.111897 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.09
• LOG S: -1.87
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5