dimethyl({[(3S,4R)-4-(propan-2-yl)-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase ID: 771410
• Molecular Formular: C12H22N6O3S
• Molecular Mass: 330.40648
• Monoisotopic Mass: 330.14740959
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2ncn[nH]2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C12H22N6O3S/c1-8(2)9-5-18(12(19)11-13-7-14-15-11)6-10(9)16-22(20,21)17(3)4/h7-10,16H,5-6H2,1-4H3,(H,13,14,15)/t9-,10+/m0/s1
• InChIKey: MFTYONULVRVAFN-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(3S,4R)-4-(propan-2-yl)-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC Traditional name: {[(3S,4R)-4-isopropyl-1-(2H-1,2,4-triazole-3-carbonyl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-[(3S*,4R*)-4-isopropyl-1-(1H-1,2,4-triazol-5-ylcarbonyl)pyrrolidin-3-yl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.163829
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1491846
• LogD (pH = 7.4): -2.1744897
• Log P: -1.06624
• Molar Refractivity: 82.9638 cm^3
• Polarizability: 31.924911 Å^3
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.48
• LOG S: -1.66
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 3