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

• ChemBase ID: 482403
• Molecular Formular: C16H26N4O3S2
• Molecular Mass: 386.53264
• Monoisotopic Mass: 386.14463271
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2c(nccc2)SC)C1)C(C)C)N(C)C
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H26N4O3S2/c1-11(2)13-9-20(10-14(13)18-25(22,23)19(3)4)16(21)12-7-6-8-17-15(12)24-5/h6-8,11,13-14,18H,9-10H2,1-5H3/t13-,14+/m0/s1
• InChIKey: CKASKPAVUXFPJU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.648474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9432732
• LogD (pH = 7.4): 0.94333243
• Log P: 0.94355303
• Molar Refractivity: 101.5406 cm^3
• Polarizability: 39.892426 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -2.48
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4