{1-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]pyrrolidin-3-yl}methanamine

• ChemBase ID: 575390
• Molecular Formular: C16H23N3O3S2
• Molecular Mass: 369.50212
• Monoisotopic Mass: 369.11808361
• SMILES: S(=O)(=O)(N1CC(CC1)CN)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: NCC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C16H23N3O3S2/c17-11-13-4-5-19(12-13)24(21,22)15-3-1-2-14(10-15)16(20)18-6-8-23-9-7-18/h1-3,10,13H,4-9,11-12,17H2
• InChIKey: DXAQPUBMOAPCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]pyrrolidin-3-yl}methanamine
• IUPAC Traditional name: {1-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]pyrrolidin-3-yl}methanamine
• Synonyms: 1-(1-{[3-(thiomorpholin-4-ylcarbonyl)phenyl]sulfonyl}pyrrolidin-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0546334
• LogD (pH = 7.4): -2.339583
• Log P: -0.045453485
• Molar Refractivity: 97.7412 cm^3
• Polarizability: 38.167995 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -3.1
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3