4-{4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]benzenesulfonyl}-1-methylpiperazin-2-one

• ChemBase ID: 323267
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S(=O)(=O)(N1CC(=O)N(CC1)C)c1ccc(C(=O)N2C[C@@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C16H21N3O5S/c1-17-8-9-19(11-15(17)21)25(23,24)14-4-2-12(3-5-14)16(22)18-7-6-13(20)10-18/h2-5,13,20H,6-11H2,1H3/t13-/m1/s1
• InChIKey: MODAMWHXQPLNHX-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]benzenesulfonyl}-1-methylpiperazin-2-one
• IUPAC Traditional name: 4-{4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]benzenesulfonyl}-1-methylpiperazin-2-one
• Synonyms: 4-[(4-{[(3R)-3-hydroxy-1-pyrrolidinyl]carbonyl}phenyl)sulfonyl]-1-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824506
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4704112
• LogD (pH = 7.4): -1.4704112
• Log P: -1.4704111
• Molar Refractivity: 91.4712 cm^3
• Polarizability: 35.51175 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.86
• LOG S: -1.6
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 2