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

• ChemBase ID: 529632
• Molecular Formular: C17H29N3O3S
• Molecular Mass: 355.49546
• Monoisotopic Mass: 355.1929628
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CCOc1ccccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)CCOc1ccccc1)C
• InChI: InChI=1S/C17H29N3O3S/c1-14(2)16-12-20(10-11-23-15-8-6-5-7-9-15)13-17(16)18-24(21,22)19(3)4/h5-9,14,16-18H,10-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: RWYYAJJDWDYIAQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.71202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0065479
• LogD (pH = 7.4): 0.760502
• Log P: 1.5015316
• Molar Refractivity: 96.2356 cm^3
• Polarizability: 38.898907 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -2.69
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6