N-[(3S,4R)-1-(azepane-1-sulfonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 546009
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)N1CCCCCC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C19H29N3O3S/c1-15-7-9-17(10-8-15)18-13-22(14-19(18)20-16(2)23)26(24,25)21-11-5-3-4-6-12-21/h7-10,18-19H,3-6,11-14H2,1-2H3,(H,20,23)/t18-,19+/m0/s1
• InChIKey: RVKOVCFUOIJWPC-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(azepane-1-sulfonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(azepane-1-sulfonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1-azepanylsulfonyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.550912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2949479
• LogD (pH = 7.4): 1.2949487
• Log P: 1.2949487
• Molar Refractivity: 102.6842 cm^3
• Polarizability: 40.786816 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -3.2
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2