1-(benzenesulfonyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]cyclopropane-1-carboxamide

• ChemBase ID: 525871
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)CC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)C1(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H22N2O4S/c1-18-10-12(9-13(18)11-19)17-15(20)16(7-8-16)23(21,22)14-5-3-2-4-6-14/h2-6,12-13,19H,7-11H2,1H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: QKHVOQKPVZHVPL-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(benzenesulfonyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]cyclopropane-1-carboxamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-(phenylsulfonyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.44032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3643971
• LogD (pH = 7.4): 0.18092348
• Log P: 0.1950619
• Molar Refractivity: 86.4153 cm^3
• Polarizability: 34.814064 Å^3
• Polar Surface Area: 86.71 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: 0.06
• LOG S: -3.03
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5