dimethyl({[(3S,4R)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase ID: 471782
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)C/C=C/c1ccccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C18H29N3O2S/c1-15(2)17-13-21(12-8-11-16-9-6-5-7-10-16)14-18(17)19-24(22,23)20(3)4/h5-11,15,17-19H,12-14H2,1-4H3/b11-8+/t17-,18+/m0/s1
• InChIKey: HOBXIIZPYWSFAE-JQJPNHIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(3S,4R)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC Traditional name: {[(3S,4R)-4-isopropyl-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-{(3S*,4R*)-4-isopropyl-1-[(2E)-3-phenyl-2-propen-1-yl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7071295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.107810974
• LogD (pH = 7.4): 1.6270198
• Log P: 2.1918707
• Molar Refractivity: 100.6146 cm^3
• Polarizability: 39.893715 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -2.98
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5