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

• ChemBase ID: 490284
• Molecular Formular: C17H30N4O2S
• Molecular Mass: 354.5107
• Monoisotopic Mass: 354.20894722
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CCCc1cnccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)CCCc1cccnc1)C
• InChI: InChI=1S/C17H30N4O2S/c1-14(2)16-12-21(10-6-8-15-7-5-9-18-11-15)13-17(16)19-24(22,23)20(3)4/h5,7,9,11,14,16-17,19H,6,8,10,12-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: SCGWSURMFPFVTP-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.729187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9936594
• LogD (pH = 7.4): -0.107306555
• Log P: 1.0975126
• Molar Refractivity: 97.4951 cm^3
• Polarizability: 39.086113 Å^3
• Polar Surface Area: 65.54 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: 1.42
• LOG S: -0.69
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6